PC-Compounds ::= {
  {
    id {
      id cid 25162585
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        10,
        11,
        8,
        9,
        11,
        10,
        12,
        13,
        6,
        7,
        10,
        33,
        8,
        34,
        35,
        9,
        36,
        37,
        38,
        39,
        40,
        41,
        14,
        15,
        42,
        43,
        17,
        18,
        16,
        19,
        21,
        22,
        23,
        25,
        20,
        44,
        24,
        45,
        26,
        46,
        27,
        29,
        30,
        47,
        31,
        48,
        28,
        49,
        27,
        50,
        51,
        52,
        53,
        28,
        54,
        55,
        56,
        57,
        58,
        59,
        32,
        60,
        32,
        61,
        62
      },
      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,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 9478, 10, -4 },
              { -4809, 10, -3 },
              { -2792, 10, -3 },
              { 1813, 10, -3 },
              { -1369, 10, -4 },
              { -10195, 10, -4 },
              { -9579, 10, -4 },
              { -20432, 10, -4 },
              { -19642, 10, -4 },
              { 9172, 10, -4 },
              { -41798, 10, -4 },
              { 21521, 10, -4 },
              { 25203, 10, -4 },
              { -49767, 10, -4 },
              { 33074, 10, -4 },
              { -52798, 10, -4 },
              { 37811, 10, -4 },
              { 194, 10, -2 },
              { -54334, 10, -4 },
              { 44616, 10, -4 },
              { 41628, 10, -4 },
              { 3525, 10, -3 },
              { -60398, 10, -4 },
              { 26205, 10, -4 },
              { -48046, 10, -4 },
              { -61933, 10, -4 },
              { 38812, 10, -4 },
              { -64965, 10, -4 },
              { 58098, 10, -4 },
              { 52357, 10, -4 },
              { 45979, 10, -4 },
              { 54532, 10, -4 },
              { 3731, 10, -4 },
              { -4526, 10, -4 },
              { -15579, 10, -4 },
              { -15165, 10, -4 },
              { -3173, 10, -4 },
              { -27022, 10, -4 },
              { -15384, 10, -4 },
              { -14728, 10, -4 },
              { -25889, 10, -4 },
              { 13237, 10, -4 },
              { 23504, 10, -4 },
              { 42792, 10, -4 },
              { 9483, 10, -4 },
              { -52032, 10, -4 },
              { 40026, 10, -4 },
              { 28866, 10, -4 },
              { -62846, 10, -4 },
              { 21657, 10, -4 },
              { -37148, 10, -4 },
              { -52043, 10, -4 },
              { -51346, 10, -4 },
              { -65486, 10, -4 },
              { 43986, 10, -4 },
              { -7088, 10, -3 },
              { 5712, 10, -3 },
              { 64197, 10, -4 },
              { 6355, 10, -3 },
              { 59015, 10, -4 },
              { 47661, 10, -4 },
              { 6288, 10, -3 }
            },
            y {
              { -1949, 10, -4 },
              { 6812, 10, -4 },
              { 123, 10, -3 },
              { -191, 10, -3 },
              { 11905, 10, -4 },
              { 6574, 10, -4 },
              { 15917, 10, -4 },
              { -3767, 10, -4 },
              { 5171, 10, -4 },
              { 1923, 10, -4 },
              { 2625, 10, -4 },
              { 7059, 10, -4 },
              { -14547, 10, -4 },
              { -1217, 10, -4 },
              { 1605, 10, -3 },
              { 8017, 10, -4 },
              { -15742, 10, -4 },
              { -25518, 10, -4 },
              { -14358, 10, -4 },
              { -27909, 10, -4 },
              { 20451, 10, -4 },
              { 20012, 10, -4 },
              { 4109, 10, -4 },
              { -37683, 10, -4 },
              { 22158, 10, -4 },
              { -18264, 10, -4 },
              { -38878, 10, -4 },
              { -9031, 10, -4 },
              { -29193, 10, -4 },
              { 2881, 10, -3 },
              { 28373, 10, -4 },
              { 32771, 10, -4 },
              { 21027, 10, -4 },
              { 206, 10, -3 },
              { 15085, 10, -4 },
              { 25043, 10, -4 },
              { 18484, 10, -4 },
              { -6401, 10, -4 },
              { -12977, 10, -4 },
              { -3867, 10, -4 },
              { 8979, 10, -4 },
              { 1362, 10, -3 },
              { 1037, 10, -4 },
              { -7546, 10, -4 },
              { -25004, 10, -4 },
              { -21644, 10, -4 },
              { 17442, 10, -4 },
              { 17038, 10, -4 },
              { 1117, 10, -3 },
              { -46244, 10, -4 },
              { 22633, 10, -4 },
              { 2827, 10, -3 },
              { 26791, 10, -4 },
              { -28496, 10, -4 },
              { -48425, 10, -4 },
              { -12076, 10, -4 },
              { -30368, 10, -4 },
              { -20335, 10, -4 },
              { -37843, 10, -4 },
              { 32239, 10, -4 },
              { 31489, 10, -4 },
              { 39287, 10, -4 }
            },
            z {
              { 21797, 10, -4 },
              { 21694, 10, -4 },
              { 11252, 10, -4 },
              { -9, 10, -3 },
              { 6275, 10, -4 },
              { -5053, 10, -4 },
              { 1857, 10, -3 },
              { -335, 10, -4 },
              { 22633, 10, -4 },
              { 10089, 10, -4 },
              { 11988, 10, -4 },
              { -11245, 10, -4 },
              { 45, 10, -3 },
              { 276, 10, -4 },
              { -7911, 10, -4 },
              { -973, 10, -3 },
              { -5397, 10, -4 },
              { 6819, 10, -4 },
              { -744, 10, -4 },
              { -4872, 10, -4 },
              { -18014, 10, -4 },
              { 5285, 10, -4 },
              { -20756, 10, -4 },
              { 7341, 10, -4 },
              { -8885, 10, -4 },
              { -1177, 10, -3 },
              { 1495, 10, -4 },
              { -21775, 10, -4 },
              { -11121, 10, -4 },
              { -14921, 10, -4 },
              { 8379, 10, -4 },
              { -1725, 10, -4 },
              { 2968, 10, -4 },
              { -13241, 10, -4 },
              { -9392, 10, -4 },
              { 16079, 10, -4 },
              { 27091, 10, -4 },
              { -8633, 10, -4 },
              { 2812, 10, -4 },
              { 26376, 10, -4 },
              { 30781, 10, -4 },
              { -13949, 10, -4 },
              { -20205, 10, -4 },
              { -10415, 10, -4 },
              { 11221, 10, -4 },
              { 6986, 10, -4 },
              { -28332, 10, -4 },
              { 13508, 10, -4 },
              { -28646, 10, -4 },
              { 12239, 10, -4 },
              { -95, 10, -2 },
              { -17051, 10, -4 },
              { 472, 10, -4 },
              { -12566, 10, -4 },
              { 1948, 10, -4 },
              { -3036, 10, -3 },
              { -21959, 10, -4 },
              { -9045, 10, -4 },
              { -7191, 10, -4 },
              { -22787, 10, -4 },
              { 18647, 10, -4 },
              { 683, 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 "017FF35900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1121952, 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 { 30449, 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 {
                  "11135926 11 18339653333439358442",
                  "11475781 23 17023446596098336061",
                  "11763715 3 17131001845740754610",
                  "12597179 24 18115597087899890754",
                  "12616971 3 18129394717477156491",
                  "13540713 5 18059025972772478809",
                  "1361 4 18340484586555029167",
                  "13911987 19 18118419568292326772",
                  "14068700 675 18196926674310674434",
                  "14118638 360 18342455976427030029",
                  "15328829 1 17846210047709601934",
                  "15705408 1 18193579808566560300",
                  "16989378 47 18057905575241183518",
                  "19304671 126 17606932076805572309",
                  "19315092 285 18202284671792794208",
                  "19319366 153 18270954752115425046",
                  "20554085 129 18057876035041566760",
                  "20775438 99 18409725205600293618",
                  "21033648 29 17167867461228466951",
                  "21033650 10 15285941151266027385",
                  "21223535 225 17460024094476762653",
                  "21968339 14 18335978740237308024",
                  "23522609 53 17845116059394509817",
                  "23559900 14 18338510820577877105",
                  "24771293 8 18270681957937318490",
                  "3004659 81 18341043021911817815",
                  "3103668 31 17617664701419418246",
                  "312425 54 11527946794604449749",
                  "312425 83 18187636960992321837",
                  "32027 91 18041842796490398354",
                  "34797466 226 17894909655418632989",
                  "3504750 166 17258495540509762074",
                  "4015057 19 18409175406624749345",
                  "4098825 35 18335143055881770785",
                  "4149490 64 18333732446561231939",
                  "44317340 157 18335707113831330985",
                  "513532 50 17676481740317110538",
                  "6058803 2 18057620775458352688",
                  "6376802 90 17895193337766194355",
                  "70251023 43 18264488390987696106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63684, 10, -2 },
                  { 1676, 10, -2 },
                  { 424, 10, -2 },
                  { 198, 10, -2 },
                  { 1682, 10, -2 },
                  { 235, 10, -2 },
                  { 3, 10, -1 },
                  { 8, 10, -2 },
                  { -879, 10, -2 },
                  { -1009, 10, -2 },
                  { -48, 10, -2 },
                  { 194, 10, -2 },
                  { -6, 10, -1 },
                  { -109, 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 { 1374753, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3471, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              57,
              102,
              85,
              4,
              65,
              91,
              36,
              69,
              52,
              107,
              70,
              35,
              94,
              89,
              48,
              45,
              60,
              56,
              101,
              98,
              37,
              93,
              41,
              74,
              68,
              97,
              30,
              76,
              96,
              104,
              99,
              103,
              84,
              63,
              8,
              22,
              106,
              49,
              95,
              67,
              86,
              46,
              64,
              105,
              82,
              55,
              90,
              66,
              59,
              9,
              61,
              50,
              40,
              83,
              77,
              100,
              25,
              92,
              21,
              58,
              27,
              71,
              14,
              38,
              42,
              51,
              18,
              29,
              53,
              39,
              31,
              28,
              78,
              24,
              62,
              10,
              72,
              79,
              12,
              44,
              54,
              47,
              75,
              3,
              11,
              19,
              7,
              26,
              5,
              13,
              32,
              80,
              33,
              43,
              2,
              81,
              73,
              87,
              15,
              20,
              6,
              16,
              88,
              17,
              23,
              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 {
          "43",
          "1 -0.57",
          "10 0.57",
          "11 0.54",
          "12 0.44",
          "13 0.12",
          "14 0.09",
          "15 -0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.14",
          "3 -0.66",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "4 -0.48",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.06",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "8 0.3",
          "9 0.3"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "6 13 17 18 20 24 27 rings",
          "6 14 16 19 23 26 28 rings",
          "6 15 21 22 30 31 32 rings",
          "6 3 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}