PC-Compounds ::= {
  {
    id {
      id cid 24180126
    },
    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
      },
      element {
        s,
        o,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        14,
        15,
        8,
        44,
        24,
        9,
        10,
        12,
        13,
        15,
        16,
        15,
        17,
        19,
        24,
        49,
        9,
        11,
        35,
        36,
        37,
        11,
        38,
        39,
        40,
        41,
        13,
        42,
        43,
        14,
        45,
        17,
        46,
        18,
        19,
        20,
        21,
        22,
        47,
        23,
        48,
        23,
        50,
        51,
        25,
        28,
        29,
        27,
        28,
        31,
        30,
        32,
        52,
        30,
        53,
        54,
        33,
        55,
        34,
        56,
        34,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 11,
        below 35,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -8969, 10, -4 },
              { 54909, 10, -4 },
              { -23154, 10, -4 },
              { 20565, 10, -4 },
              { -9884, 10, -4 },
              { -27477, 10, -4 },
              { -21079, 10, -4 },
              { 43456, 10, -4 },
              { 32092, 10, -4 },
              { 25939, 10, -4 },
              { 38317, 10, -4 },
              { 10156, 10, -4 },
              { 1569, 10, -4 },
              { 352, 10, -3 },
              { -16744, 10, -4 },
              { -16707, 10, -4 },
              { -27525, 10, -4 },
              { -37649, 10, -4 },
              { -34434, 10, -4 },
              { -509, 10, -2 },
              { -4447, 10, -3 },
              { -60935, 10, -4 },
              { -5772, 10, -3 },
              { -162, 10, -2 },
              { -1891, 10, -4 },
              { 18923, 10, -4 },
              { 25742, 10, -4 },
              { 5104, 10, -4 },
              { 4815, 10, -4 },
              { 1854, 10, -3 },
              { 26123, 10, -4 },
              { 39562, 10, -4 },
              { 39849, 10, -4 },
              { 46556, 10, -4 },
              { 46189, 10, -4 },
              { 30228, 10, -4 },
              { 34621, 10, -4 },
              { 28758, 10, -4 },
              { 18921, 10, -4 },
              { 45659, 10, -4 },
              { 35417, 10, -4 },
              { 14399, 10, -4 },
              { 3733, 10, -4 },
              { 57626, 10, -4 },
              { 11754, 10, -4 },
              { -13493, 10, -4 },
              { -53599, 10, -4 },
              { -42903, 10, -4 },
              { -14263, 10, -4 },
              { -71252, 10, -4 },
              { -65547, 10, -4 },
              { 5, 10, -3 },
              { -438, 10, -4 },
              { 2358, 10, -3 },
              { 21098, 10, -4 },
              { 4501, 10, -3 },
              { 45302, 10, -4 },
              { 57244, 10, -4 }
            },
            y {
              { -4061, 10, -3 },
              { -25741, 10, -4 },
              { 36947, 10, -4 },
              { -22571, 10, -4 },
              { -26296, 10, -4 },
              { -21224, 10, -4 },
              { 14012, 10, -4 },
              { -18148, 10, -4 },
              { -27615, 10, -4 },
              { -17913, 10, -4 },
              { -1027, 10, -3 },
              { -32603, 10, -4 },
              { -33849, 10, -4 },
              { -42053, 10, -4 },
              { -28517, 10, -4 },
              { -1672, 10, -3 },
              { -1375, 10, -3 },
              { -4029, 10, -4 },
              { 9393, 10, -4 },
              { -8261, 10, -4 },
              { 18583, 10, -4 },
              { 93, 10, -3 },
              { 1435, 10, -3 },
              { 27042, 10, -4 },
              { 28771, 10, -4 },
              { 21658, 10, -4 },
              { 32126, 10, -4 },
              { 20118, 10, -4 },
              { 39064, 10, -4 },
              { 40743, 10, -4 },
              { 13042, 10, -4 },
              { 33665, 10, -4 },
              { 14717, 10, -4 },
              { 25007, 10, -4 },
              { -11378, 10, -4 },
              { -27175, 10, -4 },
              { -3797, 10, -3 },
              { -2627, 10, -3 },
              { -1143, 10, -3 },
              { -9394, 10, -4 },
              { -181, 10, -4 },
              { -42378, 10, -4 },
              { -29959, 10, -4 },
              { -30812, 10, -4 },
              { -48978, 10, -4 },
              { -13008, 10, -4 },
              { -18685, 10, -4 },
              { 29124, 10, -4 },
              { 6804, 10, -4 },
              { -2363, 10, -4 },
              { 21494, 10, -4 },
              { 12261, 10, -4 },
              { 45882, 10, -4 },
              { 48849, 10, -4 },
              { 491, 10, -3 },
              { 41638, 10, -4 },
              { 797, 10, -3 },
              { 26299, 10, -4 }
            },
            z {
              { -22808, 10, -4 },
              { 10533, 10, -4 },
              { 597, 10, -3 },
              { 10602, 10, -4 },
              { -1535, 10, -4 },
              { -14375, 10, -4 },
              { 1474, 10, -4 },
              { 6928, 10, -4 },
              { 3104, 10, -4 },
              { 23372, 10, -4 },
              { 18953, 10, -4 },
              { 12249, 10, -4 },
              { 181, 10, -4 },
              { -10335, 10, -4 },
              { -13094, 10, -4 },
              { 5365, 10, -4 },
              { -2755, 10, -4 },
              { 441, 10, -4 },
              { 2464, 10, -4 },
              { 1489, 10, -4 },
              { 5531, 10, -4 },
              { 4557, 10, -4 },
              { 6578, 10, -4 },
              { 3194, 10, -4 },
              { 1259, 10, -4 },
              { -9132, 10, -4 },
              { -2484, 10, -4 },
              { -7156, 10, -4 },
              { 7799, 10, -4 },
              { 5949, 10, -4 },
              { -17568, 10, -4 },
              { -4461, 10, -4 },
              { -19416, 10, -4 },
              { -12874, 10, -4 },
              { -1231, 10, -4 },
              { -7678, 10, -4 },
              { 572, 10, -3 },
              { 29903, 10, -4 },
              { 28712, 10, -4 },
              { 27018, 10, -4 },
              { 15758, 10, -4 },
              { 14928, 10, -4 },
              { 2076, 10, -3 },
              { 2691, 10, -4 },
              { -11419, 10, -4 },
              { 15005, 10, -4 },
              { -4, 10, -3 },
              { 7251, 10, -4 },
              { -54, 10, -3 },
              { 5376, 10, -4 },
              { 8967, 10, -4 },
              { -12726, 10, -4 },
              { 14438, 10, -4 },
              { 11172, 10, -4 },
              { -22765, 10, -4 },
              { 553, 10, -4 },
              { -25951, 10, -4 },
              { -1431, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0170F59E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1042615, 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 { 61176, 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 18123190375590199619",
                  "10190108 129 17612609113170068979",
                  "1100329 8 18409448076728793370",
                  "11285246 1 17188695784301583494",
                  "11513181 2 18272932713573070398",
                  "12156800 1 16700916876812973104",
                  "12202916 173 15822386642133232888",
                  "13642711 20 16179848833254551438",
                  "140371 6 17978793407282997737",
                  "14117953 113 18196650692523074605",
                  "14394314 77 18410858771654358280",
                  "14659021 117 17332801055245686216",
                  "14955137 171 18337393733965706635",
                  "15001296 14 18334862731528923700",
                  "15264996 154 18189353280963218919",
                  "15297060 5 17842839928369052762",
                  "15351339 4 18191862533916229634",
                  "15927050 60 18195810897229960212",
                  "15961568 22 18124031222237041371",
                  "17627616 140 18264201577023771003",
                  "17977149 70 17549273532310345054",
                  "19311894 1 18053391177896783286",
                  "19319366 153 18114187492185669160",
                  "20764821 26 18340188761237188892",
                  "21133410 171 16907164621278019214",
                  "22113638 7 18339913848986363183",
                  "25019877 29 17488158436341546150",
                  "3298306 158 18335990873582904429",
                  "338550 245 18334294266864186248",
                  "3388396 114 17045409632572816846",
                  "463206 1 18336264651952009664",
                  "474144 1 18260270720165413512",
                  "6287921 2 17478057051048793442",
                  "6700243 42 16405662662108055535"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67189, 10, -2 },
                  { 1052, 10, -2 },
                  { 706, 10, -2 },
                  { 171, 10, -2 },
                  { 582, 10, -2 },
                  { 106, 10, -2 },
                  { -2, 10, -1 },
                  { -344, 10, -2 },
                  { 128, 10, -2 },
                  { -376, 10, -2 },
                  { -51, 10, -2 },
                  { -165, 10, -2 },
                  { 132, 10, -2 },
                  { -381, 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 { 1490828, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3616, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              43,
              11,
              65,
              75,
              21,
              18,
              24,
              54,
              58,
              6,
              67,
              70,
              89,
              2,
              35,
              15,
              93,
              30,
              82,
              49,
              48,
              14,
              61,
              73,
              46,
              62,
              16,
              83,
              52,
              81,
              10,
              91,
              96,
              77,
              32,
              41,
              94,
              33,
              22,
              25,
              20,
              4,
              79,
              64,
              31,
              57,
              26,
              39,
              47,
              69,
              13,
              50,
              84,
              56,
              51,
              85,
              37,
              3,
              90,
              40,
              7,
              92,
              5,
              68,
              27,
              44,
              53,
              36,
              86,
              63,
              12,
              59,
              28,
              55,
              17,
              29,
              95,
              80,
              76,
              23,
              45,
              66,
              38,
              87,
              74,
              9,
              42,
              78,
              71,
              60,
              8,
              19,
              88,
              34
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.16",
          "10 0.27",
          "12 0.41",
          "13 -0.17",
          "14 -0.05",
          "15 0.24",
          "16 -0.3",
          "17 0.17",
          "18 0.05",
          "19 0.12",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.54",
          "25 0.09",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "4 -0.81",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.37",
          "5 0.33",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.57",
          "7 -0.55",
          "8 0.28",
          "9 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 7 donor",
          "3 5 6 15 cation",
          "5 1 5 13 14 15 rings",
          "5 4 8 9 10 11 rings",
          "5 5 6 15 16 17 rings",
          "6 18 19 20 21 22 23 rings",
          "6 25 26 27 28 29 30 rings",
          "6 26 27 31 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}