PC-Compounds ::= {
  {
    id {
      id cid 70205822
    },
    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,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        28,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35
      },
      aid2 {
        34,
        36,
        16,
        21,
        20,
        28,
        20,
        23,
        30,
        12,
        13,
        16,
        14,
        15,
        18,
        26,
        29,
        27,
        31,
        58,
        27,
        29,
        14,
        37,
        38,
        15,
        39,
        40,
        41,
        42,
        43,
        44,
        17,
        45,
        19,
        46,
        47,
        20,
        48,
        49,
        50,
        51,
        52,
        22,
        23,
        24,
        53,
        25,
        26,
        27,
        26,
        54,
        55,
        56,
        57,
        59,
        60,
        61,
        62,
        32,
        33,
        34,
        63,
        35,
        64,
        36,
        36,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 3,
        top 7,
        bottom 17,
        below 45,
        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 {
              { -23638, 10, -4 },
              { -43481, 10, -4 },
              { 766, 10, -3 },
              { 7675, 10, -3 },
              { 55201, 10, -4 },
              { -6518, 10, -4 },
              { 28626, 10, -4 },
              { 46713, 10, -4 },
              { -47345, 10, -4 },
              { -27542, 10, -4 },
              { -47542, 10, -4 },
              { 35173, 10, -4 },
              { 26765, 10, -4 },
              { 48563, 10, -4 },
              { 40157, 10, -4 },
              { 1585, 10, -3 },
              { 18799, 10, -4 },
              { 59497, 10, -4 },
              { 26117, 10, -4 },
              { 63122, 10, -4 },
              { -5935, 10, -4 },
              { -12773, 10, -4 },
              { -13004, 10, -4 },
              { -26737, 10, -4 },
              { -26891, 10, -4 },
              { -33989, 10, -4 },
              { -34172, 10, -4 },
              { 81846, 10, -4 },
              { -53396, 10, -4 },
              { -14513, 10, -4 },
              { -31564, 10, -4 },
              { -26236, 10, -4 },
              { -40888, 10, -4 },
              { -30233, 10, -4 },
              { -44883, 10, -4 },
              { -39557, 10, -4 },
              { 28753, 10, -4 },
              { 37316, 10, -4 },
              { 2266, 10, -3 },
              { 19753, 10, -4 },
              { 55516, 10, -4 },
              { 52858, 10, -4 },
              { 38203, 10, -4 },
              { 46628, 10, -4 },
              { 10462, 10, -4 },
              { 9293, 10, -4 },
              { 24411, 10, -4 },
              { 67423, 10, -4 },
              { 58754, 10, -4 },
              { 20699, 10, -4 },
              { 27216, 10, -4 },
              { 36175, 10, -4 },
              { -7141, 10, -4 },
              { -32851, 10, -4 },
              { 92765, 10, -4 },
              { 78524, 10, -4 },
              { 78641, 10, -4 },
              { -19159, 10, -4 },
              { -64156, 10, -4 },
              { -7724, 10, -4 },
              { -19458, 10, -4 },
              { -21556, 10, -4 },
              { -18969, 10, -4 },
              { -4508, 10, -3 },
              { -52115, 10, -4 }
            },
            y {
              { -59829, 10, -4 },
              { -61226, 10, -4 },
              { 25914, 10, -4 },
              { -24119, 10, -4 },
              { -30907, 10, -4 },
              { 49817, 10, -4 },
              { 15786, 10, -4 },
              { -5668, 10, -4 },
              { 26586, 10, -4 },
              { -9672, 10, -4 },
              { 2697, 10, -4 },
              { 7682, 10, -4 },
              { 7919, 10, -4 },
              { 2185, 10, -4 },
              { 2434, 10, -4 },
              { 21006, 10, -4 },
              { 32832, 10, -4 },
              { -10869, 10, -4 },
              { 44156, 10, -4 },
              { -23134, 10, -4 },
              { 26109, 10, -4 },
              { 14223, 10, -4 },
              { 38059, 10, -4 },
              { 14347, 10, -4 },
              { 381, 10, -2 },
              { 26352, 10, -4 },
              { 2822, 10, -4 },
              { -35329, 10, -4 },
              { 14748, 10, -4 },
              { 61612, 10, -4 },
              { -22765, 10, -4 },
              { -33548, 10, -4 },
              { -24989, 10, -4 },
              { -46555, 10, -4 },
              { -37997, 10, -4 },
              { -4878, 10, -3 },
              { -68, 10, -3 },
              { 13606, 10, -4 },
              { 1415, 10, -3 },
              { -369, 10, -4 },
              { 10525, 10, -4 },
              { -4071, 10, -4 },
              { -372, 10, -3 },
              { 1074, 10, -3 },
              { 13244, 10, -4 },
              { 3688, 10, -3 },
              { 29805, 10, -4 },
              { -3313, 10, -4 },
              { -14247, 10, -4 },
              { 47678, 10, -4 },
              { 52671, 10, -4 },
              { 41156, 10, -4 },
              { 4933, 10, -4 },
              { 47169, 10, -4 },
              { -3493, 10, -3 },
              { -44677, 10, -4 },
              { -34817, 10, -4 },
              { -929, 10, -3 },
              { 15003, 10, -4 },
              { 69994, 10, -4 },
              { 63646, 10, -4 },
              { 61294, 10, -4 },
              { -31803, 10, -4 },
              { -16774, 10, -4 },
              { -39736, 10, -4 }
            },
            z {
              { 13975, 10, -4 },
              { -7993, 10, -4 },
              { -4488, 10, -4 },
              { -1853, 10, -4 },
              { 277, 10, -3 },
              { -5971, 10, -4 },
              { 1393, 10, -4 },
              { -5567, 10, -4 },
              { 1842, 10, -4 },
              { 4295, 10, -4 },
              { 4997, 10, -4 },
              { 11735, 10, -4 },
              { -10861, 10, -4 },
              { 6698, 10, -4 },
              { -15905, 10, -4 },
              { 6202, 10, -4 },
              { 15586, 10, -4 },
              { -10378, 10, -4 },
              { 8471, 10, -4 },
              { -2383, 10, -4 },
              { -2922, 10, -4 },
              { -567, 10, -4 },
              { -3665, 10, -4 },
              { 1044, 10, -4 },
              { -2052, 10, -4 },
              { 316, 10, -4 },
              { 3422, 10, -4 },
              { 5444, 10, -4 },
              { 4099, 10, -4 },
              { -6584, 10, -4 },
              { 1218, 10, -4 },
              { 8282, 10, -4 },
              { -8916, 10, -4 },
              { 5216, 10, -4 },
              { -11983, 10, -4 },
              { -4917, 10, -4 },
              { 14832, 10, -4 },
              { 20685, 10, -4 },
              { -18895, 10, -4 },
              { -918, 10, -3 },
              { 5014, 10, -4 },
              { 14614, 10, -4 },
              { -24772, 10, -4 },
              { -1904, 10, -3 },
              { 11786, 10, -4 },
              { 19283, 10, -4 },
              { 24479, 10, -4 },
              { -9824, 10, -4 },
              { -2079, 10, -3 },
              { -351, 10, -4 },
              { 1527, 10, -3 },
              { 5369, 10, -4 },
              { -292, 10, -4 },
              { -2547, 10, -4 },
              { 5099, 10, -4 },
              { 829, 10, -4 },
              { 15893, 10, -4 },
              { 10031, 10, -4 },
              { 5318, 10, -4 },
              { -8475, 10, -4 },
              { 2976, 10, -4 },
              { -14967, 10, -4 },
              { 1619, 10, -3 },
              { -14663, 10, -4 },
              { -19896, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042F417E00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1214453, 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 { 6615, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10290309 65 17834118541649262263",
                  "10940486 97 18189345571955339436",
                  "11374522 175 17546719822034432247",
                  "117089 54 18267589185725312222",
                  "11828042 200 17903094549099474326",
                  "11963148 33 18267864072585466836",
                  "12202916 173 17987226729691612589",
                  "14444916 359 17908155282487821641",
                  "14866123 147 18411704279522422875",
                  "15320294 125 18044095657624793854",
                  "15320467 1 18266459815173437106",
                  "15419009 47 18265333911504604866",
                  "15439362 3 16822208187729911268",
                  "15803439 3 17391603637453097925",
                  "15911013 46 18266176317124016820",
                  "17492 89 18196934602698613023",
                  "17909252 39 17545884184516859913",
                  "19301676 85 18410285948256594559",
                  "19311894 1 18408885157167392363",
                  "19315092 285 17486501678391963090",
                  "19611394 137 18129377108844498266",
                  "21133410 58 17621308470322694143",
                  "21703447 108 18125714845074127056",
                  "23516275 137 17182241127329548496",
                  "23559900 14 18411414012110146456",
                  "23569914 152 17911206690155780839",
                  "23572383 38 17905875234826789123",
                  "32027 91 18341325673392562696",
                  "3383291 50 18268150868620306401",
                  "4017518 198 17903632990967347357",
                  "437795 96 18271530780044127662",
                  "44062 13 18412831295477041379",
                  "44880168 125 18412548704104103323",
                  "463206 1 18410579448761613906",
                  "49967989 163 18197513831348512502",
                  "50080093 196 16542422692709132414",
                  "56633871 153 18267314308207797331",
                  "613672 6 17978212083179967827"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68708, 10, -2 },
                  { 1588, 10, -2 },
                  { 1047, 10, -2 },
                  { 115, 10, -2 },
                  { 3008, 10, -2 },
                  { 453, 10, -2 },
                  { -1, 10, -2 },
                  { 2172, 10, -2 },
                  { 9, 10, -1 },
                  { -1029, 10, -2 },
                  { -37, 10, -2 },
                  { 43, 10, -2 },
                  { 31, 10, -2 },
                  { 17, 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 { 1457947, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 386, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              48,
              101,
              47,
              50,
              125,
              122,
              72,
              9,
              123,
              31,
              42,
              109,
              56,
              70,
              120,
              69,
              83,
              103,
              90,
              102,
              78,
              22,
              96,
              59,
              10,
              82,
              118,
              33,
              63,
              60,
              124,
              106,
              92,
              80,
              75,
              53,
              91,
              127,
              128,
              73,
              54,
              81,
              7,
              87,
              14,
              108,
              71,
              65,
              77,
              114,
              112,
              24,
              17,
              32,
              99,
              115,
              97,
              105,
              95,
              64,
              94,
              25,
              98,
              57,
              61,
              58,
              16,
              6,
              88,
              26,
              110,
              74,
              117,
              45,
              100,
              55,
              52,
              104,
              39,
              62,
              119,
              49,
              68,
              40,
              79,
              66,
              51,
              67,
              113,
              41,
              116,
              107,
              121,
              12,
              18,
              3,
              35,
              21,
              43,
              30,
              34,
              111,
              20,
              89,
              29,
              84,
              86,
              36,
              4,
              27,
              28,
              46,
              37,
              11,
              93,
              44,
              76,
              8,
              38,
              85,
              13,
              1,
              126,
              2,
              15,
              23,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.18",
          "10 -0.6",
          "11 -0.62",
          "12 0.27",
          "13 0.27",
          "14 0.27",
          "15 0.27",
          "16 0.55",
          "18 0.33",
          "2 -0.19",
          "20 0.66",
          "21 0.08",
          "22 -0.15",
          "23 0.08",
          "25 -0.15",
          "26 0.31",
          "27 0.41",
          "28 0.28",
          "29 0.47",
          "3 -0.36",
          "30 0.28",
          "31 0.1",
          "32 -0.15",
          "33 -0.15",
          "34 0.18",
          "35 -0.15",
          "36 0.19",
          "4 -0.43",
          "5 -0.57",
          "53 0.15",
          "54 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.36",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 -0.81",
          "8 -0.81",
          "9 -0.62"
        }
      },
      {
        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 { 112, 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 {
          "13",
          "1 10 donor",
          "1 19 hydrophobe",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 cation",
          "3 10 11 27 cation",
          "3 9 11 29 cation",
          "6 21 22 23 24 25 26 rings",
          "6 31 32 33 34 35 36 rings",
          "6 7 8 12 13 14 15 rings",
          "6 9 11 24 26 27 29 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 3
    }
  }
}