PC-Compounds ::= {
  {
    id {
      id cid 21896458
    },
    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,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      element {
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        25,
        28,
        4,
        8,
        12,
        34,
        6,
        35,
        36,
        7,
        9,
        14,
        37,
        7,
        38,
        39,
        40,
        41,
        10,
        42,
        43,
        13,
        44,
        45,
        11,
        46,
        47,
        15,
        48,
        49,
        50,
        51,
        52,
        16,
        53,
        54,
        55,
        56,
        57,
        17,
        18,
        58,
        19,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        20,
        21,
        22,
        67,
        68,
        69,
        70,
        23,
        71,
        72,
        24,
        25,
        28,
        29,
        26,
        27,
        30,
        28,
        31,
        73,
        74,
        75,
        32,
        76,
        33,
        77,
        33,
        78,
        79
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 8,
        bottom 12,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 7,
        top 9,
        bottom 14,
        below 37,
        parity any,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 16,
        lbottom 21,
        right 20,
        rtop 22,
        rbottom 67,
        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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { -8371, 10, -4 },
              { -8608, 10, -4 },
              { 20384, 10, -4 },
              { 14441, 10, -4 },
              { -19063, 10, -4 },
              { 706, 10, -4 },
              { -4848, 10, -4 },
              { 3472, 10, -3 },
              { -292, 10, -2 },
              { 35872, 10, -4 },
              { 50341, 10, -4 },
              { 11318, 10, -4 },
              { -32758, 10, -4 },
              { -24056, 10, -4 },
              { 59734, 10, -4 },
              { -43262, 10, -4 },
              { 73707, 10, -4 },
              { 54595, 10, -4 },
              { -4677, 10, -3 },
              { -40151, 10, -4 },
              { -5752, 10, -3 },
              { -29352, 10, -4 },
              { -19315, 10, -4 },
              { -19485, 10, -4 },
              { -8471, 10, -4 },
              { 2185, 10, -4 },
              { 2096, 10, -4 },
              { -8663, 10, -4 },
              { -30194, 10, -4 },
              { 12484, 10, -4 },
              { 12309, 10, -4 },
              { 22641, 10, -4 },
              { 22555, 10, -4 },
              { 212, 10, -2 },
              { 21365, 10, -4 },
              { 13417, 10, -4 },
              { -18342, 10, -4 },
              { 1399, 10, -4 },
              { -6095, 10, -4 },
              { 1907, 10, -4 },
              { -4858, 10, -4 },
              { 38941, 10, -4 },
              { 4084, 10, -3 },
              { -25854, 10, -4 },
              { -38466, 10, -4 },
              { 3028, 10, -3 },
              { 31283, 10, -4 },
              { 54581, 10, -4 },
              { 50051, 10, -4 },
              { 8418, 10, -4 },
              { 2178, 10, -4 },
              { 16373, 10, -4 },
              { -36688, 10, -4 },
              { -23723, 10, -4 },
              { -34258, 10, -4 },
              { -17669, 10, -4 },
              { -23926, 10, -4 },
              { 60723, 10, -4 },
              { -52405, 10, -4 },
              { -39868, 10, -4 },
              { 80662, 10, -4 },
              { 73526, 10, -4 },
              { 7771, 10, -3 },
              { 52784, 10, -4 },
              { 61863, 10, -4 },
              { 45266, 10, -4 },
              { -43256, 10, -4 },
              { -66907, 10, -4 },
              { -54627, 10, -4 },
              { -59415, 10, -4 },
              { -24185, 10, -4 },
              { -34071, 10, -4 },
              { -39094, 10, -4 },
              { -33633, 10, -4 },
              { -26272, 10, -4 },
              { 12793, 10, -4 },
              { 12468, 10, -4 },
              { 30627, 10, -4 },
              { 30466, 10, -4 }
            },
            y {
              { -1998, 10, -4 },
              { -5283, 10, -3 },
              { 24711, 10, -4 },
              { 30114, 10, -4 },
              { 47507, 10, -4 },
              { 36684, 10, -4 },
              { 41628, 10, -4 },
              { 19307, 10, -4 },
              { 38455, 10, -4 },
              { 7224, 10, -4 },
              { 2584, 10, -4 },
              { 14271, 10, -4 },
              { 25439, 10, -4 },
              { 51358, 10, -4 },
              { 12729, 10, -4 },
              { 17471, 10, -4 },
              { 6634, 10, -4 },
              { 17217, 10, -4 },
              { 4343, 10, -4 },
              { -6923, 10, -4 },
              { 5122, 10, -4 },
              { -8536, 10, -4 },
              { -18821, 10, -4 },
              { -31695, 10, -4 },
              { -13651, 10, -4 },
              { -22885, 10, -4 },
              { -36145, 10, -4 },
              { -41147, 10, -4 },
              { -37963, 10, -4 },
              { -18255, 10, -4 },
              { -44831, 10, -4 },
              { -26922, 10, -4 },
              { -40196, 10, -4 },
              { 33145, 10, -4 },
              { 37424, 10, -4 },
              { 21967, 10, -4 },
              { 56761, 10, -4 },
              { 45019, 10, -4 },
              { 29252, 10, -4 },
              { 49234, 10, -4 },
              { 33299, 10, -4 },
              { 16648, 10, -4 },
              { 27547, 10, -4 },
              { 36312, 10, -4 },
              { 44236, 10, -4 },
              { -1184, 10, -4 },
              { 9322, 10, -4 },
              { -264, 10, -4 },
              { -6602, 10, -4 },
              { 6421, 10, -4 },
              { 18839, 10, -4 },
              { 9521, 10, -4 },
              { 27631, 10, -4 },
              { 19413, 10, -4 },
              { 5531, 10, -3 },
              { 59154, 10, -4 },
              { 42863, 10, -4 },
              { 21585, 10, -4 },
              { 2347, 10, -3 },
              { 15868, 10, -4 },
              { 1386, 10, -3 },
              { -2236, 10, -4 },
              { 3681, 10, -4 },
              { 8644, 10, -4 },
              { 2377, 10, -3 },
              { 22865, 10, -4 },
              { -16083, 10, -4 },
              { 8609, 10, -4 },
              { 12026, 10, -4 },
              { -4647, 10, -4 },
              { 902, 10, -4 },
              { -11172, 10, -4 },
              { -31727, 10, -4 },
              { -47365, 10, -4 },
              { -40107, 10, -4 },
              { -7936, 10, -4 },
              { -55233, 10, -4 },
              { -23307, 10, -4 },
              { -46942, 10, -4 }
            },
            z {
              { 6901, 10, -4 },
              { -9378, 10, -4 },
              { -18819, 10, -4 },
              { -5657, 10, -4 },
              { 4926, 10, -4 },
              { -7472, 10, -4 },
              { 5928, 10, -4 },
              { -1679, 10, -3 },
              { -2381, 10, -4 },
              { -743, 10, -3 },
              { -5258, 10, -4 },
              { -25394, 10, -4 },
              { 4893, 10, -4 },
              { 18894, 10, -4 },
              { 1533, 10, -4 },
              { -2942, 10, -4 },
              { 3004, 10, -4 },
              { 15216, 10, -4 },
              { 3781, 10, -4 },
              { 474, 10, -4 },
              { 14273, 10, -4 },
              { -9823, 10, -4 },
              { -5841, 10, -4 },
              { -9781, 10, -4 },
              { 3064, 10, -4 },
              { 7267, 10, -4 },
              { 3067, 10, -4 },
              { -5635, 10, -4 },
              { -18314, 10, -4 },
              { 15561, 10, -4 },
              { 7137, 10, -4 },
              { 19602, 10, -4 },
              { 15393, 10, -4 },
              { -25812, 10, -4 },
              { -1298, 10, -4 },
              { 1606, 10, -4 },
              { -952, 10, -4 },
              { -14552, 10, -4 },
              { -1169, 10, -3 },
              { 10048, 10, -4 },
              { 13076, 10, -4 },
              { -26565, 10, -4 },
              { -12948, 10, -4 },
              { -12585, 10, -4 },
              { -3621, 10, -4 },
              { -11708, 10, -4 },
              { 2272, 10, -4 },
              { -14975, 10, -4 },
              { 755, 10, -4 },
              { -18334, 10, -4 },
              { -29313, 10, -4 },
              { -33871, 10, -4 },
              { 14878, 10, -4 },
              { 6229, 10, -4 },
              { 1846, 10, -3 },
              { 23192, 10, -4 },
              { 25794, 10, -4 },
              { -4849, 10, -4 },
              { -3948, 10, -4 },
              { -13242, 10, -4 },
              { 7405, 10, -4 },
              { 9429, 10, -4 },
              { -6753, 10, -4 },
              { 21786, 10, -4 },
              { 20139, 10, -4 },
              { 14306, 10, -4 },
              { 5501, 10, -4 },
              { 985, 10, -3 },
              { 22255, 10, -4 },
              { 18843, 10, -4 },
              { -11895, 10, -4 },
              { -19355, 10, -4 },
              { -19433, 10, -4 },
              { -13857, 10, -4 },
              { -28309, 10, -4 },
              { 1896, 10, -3 },
              { 3993, 10, -4 },
              { 26016, 10, -4 },
              { 18534, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "014E1D0A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 564225, 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 { 40618, 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 {
                  "11513181 2 18126842690501097183",
                  "12788726 201 18265353857142667580",
                  "14026016 164 18334577979587449532",
                  "140371 6 17905326222601367069",
                  "144659 178 18049717718254908184",
                  "14747282 125 17988347239651654234",
                  "14790565 3 18196932175947775594",
                  "15297060 5 18200595791467105881",
                  "15420108 30 18337100173098347846",
                  "16120349 306 18268156344298284425",
                  "19311894 1 18268147737299400022",
                  "20764821 26 18120942960114703653",
                  "21796203 349 16252551217599572121",
                  "23559900 14 16532568869025269196",
                  "3493558 16 17478324232485204377",
                  "373842 8 18118963586224546721",
                  "581034 39 18267569248502176008",
                  "6287921 2 17474947632113176112",
                  "9543594 6 18120939408666775804",
                  "9961470 85 17832706768978641461"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66739, 10, -2 },
                  { 1102, 10, -2 },
                  { 875, 10, -2 },
                  { 186, 10, -2 },
                  { 1281, 10, -2 },
                  { 165, 10, -2 },
                  { 26, 10, -2 },
                  { -713, 10, -2 },
                  { -227, 10, -2 },
                  { -421, 10, -2 },
                  { -97, 10, -2 },
                  { 55, 10, -2 },
                  { -1, 10, -1 },
                  { -36, 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 { 1345935, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3912, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 18, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              87,
              117,
              144,
              114,
              161,
              43,
              107,
              10,
              81,
              135,
              44,
              150,
              146,
              46,
              74,
              3,
              36,
              32,
              13,
              156,
              90,
              28,
              7,
              15,
              129,
              136,
              50,
              24,
              170,
              20,
              40,
              176,
              181,
              52,
              34,
              106,
              125,
              109,
              148,
              37,
              172,
              66,
              29,
              47,
              163,
              86,
              166,
              4,
              126,
              99,
              143,
              92,
              138,
              26,
              59,
              51,
              97,
              167,
              151,
              91,
              105,
              96,
              164,
              175,
              54,
              134,
              69,
              162,
              171,
              85,
              30,
              121,
              140,
              16,
              63,
              130,
              139,
              160,
              178,
              65,
              18,
              152,
              76,
              79,
              9,
              71,
              127,
              2,
              93,
              70,
              39,
              8,
              159,
              142,
              23,
              118,
              123,
              62,
              55,
              83,
              67,
              48,
              169,
              42,
              82,
              179,
              73,
              12,
              116,
              120,
              77,
              19,
              119,
              94,
              80,
              6,
              112,
              182,
              122,
              53,
              173,
              38,
              113,
              180,
              61,
              174,
              110,
              45,
              141,
              149,
              88,
              124,
              33,
              22,
              25,
              111,
              101,
              5,
              35,
              17,
              27,
              57,
              64,
              128,
              98,
              102,
              115,
              95,
              31,
              89,
              11,
              157,
              133,
              147,
              153,
              41,
              154,
              58,
              21,
              137,
              131,
              165,
              132,
              56,
              168,
              104,
              145,
              75,
              177,
              155,
              158,
              68,
              84,
              103,
              108,
              78,
              100,
              14,
              49,
              72,
              60
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.57",
          "16 0.14",
          "19 -0.28",
          "2 -0.57",
          "20 -0.29",
          "21 0.14",
          "22 0.28",
          "23 -0.12",
          "24 -0.12",
          "25 0.47",
          "26 0.09",
          "27 0.09",
          "28 0.47",
          "29 0.14",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "67 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15"
        }
      },
      {
        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 { 14, 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 {
          "8",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "3 15 17 18 hydrophobe",
          "6 23 24 25 26 27 28 rings",
          "6 26 27 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}