PC-Compounds ::= {
  {
    id {
      id cid 60185241
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        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,
        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,
        1,
        1,
        1,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39
      },
      aid2 {
        3,
        4,
        8,
        24,
        40,
        21,
        55,
        22,
        27,
        37,
        13,
        14,
        15,
        18,
        22,
        17,
        20,
        48,
        22,
        30,
        54,
        13,
        14,
        15,
        16,
        41,
        42,
        43,
        44,
        45,
        46,
        17,
        19,
        18,
        21,
        47,
        20,
        23,
        25,
        49,
        50,
        26,
        51,
        28,
        29,
        27,
        52,
        27,
        53,
        31,
        56,
        32,
        57,
        34,
        35,
        33,
        58,
        33,
        59,
        36,
        38,
        60,
        39,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        40,
        68,
        40,
        69
      },
      order {
        double,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 9,
        top 17,
        bottom 21,
        below 47,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 31814, 10, -4 },
              { -79953, 10, -4 },
              { 27402, 10, -4 },
              { 37163, 10, -4 },
              { -29802, 10, -4 },
              { -22898, 10, -4 },
              { 18211, 10, -4 },
              { 19428, 10, -4 },
              { -16955, 10, -4 },
              { -10915, 10, -4 },
              { -39526, 10, -4 },
              { 5532, 10, -4 },
              { 20573, 10, -4 },
              { 6099, 10, -4 },
              { -273, 10, -3 },
              { 1895, 10, -4 },
              { -9982, 10, -4 },
              { -20454, 10, -4 },
              { 8269, 10, -4 },
              { 37, 10, -4 },
              { -21875, 10, -4 },
              { -26328, 10, -4 },
              { 19983, 10, -4 },
              { 43969, 10, -4 },
              { 3113, 10, -4 },
              { 23161, 10, -4 },
              { 14861, 10, -4 },
              { 41814, 10, -4 },
              { 55708, 10, -4 },
              { -49854, 10, -4 },
              { 51398, 10, -4 },
              { 6529, 10, -3 },
              { 63137, 10, -4 },
              { -4729, 10, -3 },
              { -62587, 10, -4 },
              { 73384, 10, -4 },
              { 9304, 10, -4 },
              { -57456, 10, -4 },
              { -72753, 10, -4 },
              { -70187, 10, -4 },
              { 23627, 10, -4 },
              { 27729, 10, -4 },
              { 6779, 10, -4 },
              { -151, 10, -3 },
              { 4, 10, -2 },
              { -1388, 10, -4 },
              { -29844, 10, -4 },
              { -18617, 10, -4 },
              { -27027, 10, -4 },
              { -12192, 10, -4 },
              { 26586, 10, -4 },
              { -3804, 10, -4 },
              { 32234, 10, -4 },
              { -42208, 10, -4 },
              { -30632, 10, -4 },
              { 32706, 10, -4 },
              { 57628, 10, -4 },
              { 49608, 10, -4 },
              { 74401, 10, -4 },
              { -3756, 10, -3 },
              { -64717, 10, -4 },
              { 80534, 10, -4 },
              { 68736, 10, -4 },
              { 78857, 10, -4 },
              { 13524, 10, -4 },
              { -532, 10, -4 },
              { 865, 10, -3 },
              { -55458, 10, -4 },
              { -82667, 10, -4 }
            },
            y {
              { 15986, 10, -4 },
              { 29965, 10, -4 },
              { 26393, 10, -4 },
              { 3512, 10, -4 },
              { -24497, 10, -4 },
              { 25803, 10, -4 },
              { -6495, 10, -3 },
              { 12635, 10, -4 },
              { 3949, 10, -4 },
              { -32514, 10, -4 },
              { 9624, 10, -4 },
              { 64, 10, -4 },
              { 358, 10, -3 },
              { 649, 10, -3 },
              { 775, 10, -3 },
              { -15003, 10, -4 },
              { -18954, 10, -4 },
              { -10335, 10, -4 },
              { -26303, 10, -4 },
              { -37253, 10, -4 },
              { -12915, 10, -4 },
              { 14078, 10, -4 },
              { -2863, 10, -3 },
              { 23047, 10, -4 },
              { -50333, 10, -4 },
              { -41666, 10, -4 },
              { -52347, 10, -4 },
              { 35604, 10, -4 },
              { 16049, 10, -4 },
              { 14819, 10, -4 },
              { 41161, 10, -4 },
              { 21607, 10, -4 },
              { 34164, 10, -4 },
              { 2562, 10, -3 },
              { 9134, 10, -4 },
              { 40107, 10, -4 },
              { -7547, 10, -3 },
              { 30733, 10, -4 },
              { 14247, 10, -4 },
              { 25046, 10, -4 },
              { 9069, 10, -4 },
              { -4512, 10, -4 },
              { -46, 10, -3 },
              { 14032, 10, -4 },
              { 5105, 10, -4 },
              { 18563, 10, -4 },
              { -12775, 10, -4 },
              { -38213, 10, -4 },
              { -4582, 10, -4 },
              { -14365, 10, -4 },
              { -20494, 10, -4 },
              { -58199, 10, -4 },
              { -43375, 10, -4 },
              { 16, 10, -2 },
              { -25924, 10, -4 },
              { 41161, 10, -4 },
              { 6247, 10, -4 },
              { 50955, 10, -4 },
              { 16064, 10, -4 },
              { 30283, 10, -4 },
              { 715, 10, -4 },
              { 46034, 10, -4 },
              { 46576, 10, -4 },
              { 3232, 10, -3 },
              { -8478, 10, -3 },
              { -74224, 10, -4 },
              { -76613, 10, -4 },
              { 39107, 10, -4 },
              { 9826, 10, -4 }
            },
            z {
              { -1753, 10, -3 },
              { -22476, 10, -4 },
              { -26614, 10, -4 },
              { -22642, 10, -4 },
              { 33182, 10, -4 },
              { 8736, 10, -4 },
              { -13443, 10, -4 },
              { -6322, 10, -4 },
              { 13701, 10, -4 },
              { 8665, 10, -4 },
              { 9582, 10, -4 },
              { 4586, 10, -4 },
              { 5621, 10, -4 },
              { -9508, 10, -4 },
              { 15068, 10, -4 },
              { 4461, 10, -4 },
              { 1013, 10, -3 },
              { 1637, 10, -3 },
              { -1225, 10, -4 },
              { 1742, 10, -4 },
              { 31351, 10, -4 },
              { 10432, 10, -4 },
              { -873, 10, -3 },
              { -6821, 10, -4 },
              { -2194, 10, -4 },
              { -12733, 10, -4 },
              { -9467, 10, -4 },
              { -1141, 10, -4 },
              { -4028, 10, -4 },
              { 1388, 10, -4 },
              { 7334, 10, -4 },
              { 4446, 10, -4 },
              { 10126, 10, -4 },
              { -7057, 10, -4 },
              { 1771, 10, -4 },
              { 19187, 10, -4 },
              { -9791, 10, -4 },
              { -15123, 10, -4 },
              { -6293, 10, -4 },
              { -14741, 10, -4 },
              { 1459, 10, -3 },
              { 401, 10, -3 },
              { -17949, 10, -4 },
              { -1171, 10, -3 },
              { 25243, 10, -4 },
              { 1399, 10, -3 },
              { 11288, 10, -4 },
              { 11885, 10, -4 },
              { 3625, 10, -3 },
              { 36266, 10, -4 },
              { -1154, 10, -3 },
              { 551, 10, -4 },
              { -18477, 10, -4 },
              { 1519, 10, -3 },
              { 42764, 10, -4 },
              { -32, 10, -2 },
              { -829, 10, -3 },
              { 11692, 10, -4 },
              { 654, 10, -3 },
              { -7988, 10, -4 },
              { 8308, 10, -4 },
              { 13396, 10, -4 },
              { 26705, 10, -4 },
              { 24609, 10, -4 },
              { -13719, 10, -4 },
              { -14446, 10, -4 },
              { 1083, 10, -4 },
              { -21745, 10, -4 },
              { -5998, 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 "03965A9900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1049746, 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 { 76326, 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 {
                  "10258939 38 17825412896623533827",
                  "10290309 65 18197800962485661912",
                  "10319688 77 17042608089719817010",
                  "10653451 467 18189049790510721374",
                  "10673678 19 18411415098793679739",
                  "10675989 125 18269280075383279384",
                  "11331351 85 16827858590852992606",
                  "11443803 9 18189036750805440057",
                  "11720765 8 17906730298195695727",
                  "12422481 6 17749112222799862228",
                  "13692114 37 18335136535404199173",
                  "14415360 78 17987525994729111081",
                  "15082195 135 18267024942986176035",
                  "15439362 3 18338515219136051765",
                  "15950262 2 15362256118830829502",
                  "16114785 44 18126277781900021038",
                  "16988056 13 18046628893374998623",
                  "19246450 95 18263352742175498752",
                  "19304144 158 18259977177053989437",
                  "19319366 153 18272927202617897797",
                  "20554085 129 18271511070512793240",
                  "20587220 17 18193541291316349701",
                  "20775438 99 18335976468648216007",
                  "21304303 282 18197770214303548446",
                  "21859007 373 18333733541814912628",
                  "23569943 247 13753627551017819044",
                  "24771293 8 17908422455466108010",
                  "25019877 29 18335984263633628445",
                  "25025965 108 16192880838378680070",
                  "4015057 19 17831886563221041723",
                  "4017518 198 18411146827406670502",
                  "4366758 6 18412537734842583600",
                  "4403749 210 18266456705843890496",
                  "45266715 3 18272376347799024588",
                  "46194498 28 18044655300885537205",
                  "5080951 261 17487622059403031830",
                  "508180 173 17249780849748993985",
                  "6004065 56 18122624955671315526",
                  "6058803 2 17557433085214349321",
                  "6371380 46 18341908377066468100",
                  "6669772 16 18342458144715666405",
                  "6695519 79 18198087917519305275",
                  "9981440 41 18337117864068426067"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77049, 10, -2 },
                  { 1625, 10, -2 },
                  { 935, 10, -2 },
                  { 227, 10, -2 },
                  { 938, 10, -2 },
                  { 2116, 10, -2 },
                  { 73, 10, -2 },
                  { -3389, 10, -2 },
                  { -295, 10, -2 },
                  { -644, 10, -2 },
                  { -365, 10, -2 },
                  { 107, 10, -2 },
                  { -21, 10, -2 },
                  { 569, 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 { 1679276, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4261, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              44,
              70,
              21,
              25,
              54,
              47,
              45,
              75,
              22,
              10,
              73,
              57,
              9,
              51,
              80,
              78,
              59,
              60,
              66,
              32,
              56,
              77,
              71,
              18,
              48,
              61,
              53,
              13,
              36,
              16,
              30,
              40,
              5,
              39,
              12,
              63,
              62,
              76,
              69,
              43,
              79,
              50,
              33,
              46,
              28,
              19,
              31,
              2,
              58,
              11,
              64,
              14,
              68,
              52,
              27,
              24,
              7,
              15,
              3,
              29,
              23,
              6,
              42,
              65,
              17,
              67,
              74,
              55,
              41,
              72,
              37,
              35,
              20,
              49,
              26,
              34,
              38,
              8,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 1.45",
          "10 0.03",
          "11 -0.55",
          "12 0.16",
          "13 0.31",
          "14 0.31",
          "15 0.3",
          "16 -0.16",
          "17 -0.33",
          "18 0.48",
          "2 -0.19",
          "20 -0.15",
          "21 0.28",
          "22 0.69",
          "23 -0.15",
          "24 -0.01",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.12",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 0.14",
          "37 0.28",
          "38 -0.15",
          "39 -0.15",
          "4 -0.65",
          "40 0.19",
          "48 0.27",
          "5 -0.68",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.37",
          "55 0.4",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.36",
          "8 -0.75",
          "9 -0.66"
        }
      },
      {
        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 { 82, 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 {
          "15",
          "1 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "4 8 12 13 14 rings",
          "5 10 16 17 19 20 rings",
          "6 19 20 23 25 26 27 rings",
          "6 24 28 29 31 32 33 rings",
          "6 30 34 35 38 39 40 rings",
          "6 9 12 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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
    }
  }
}