PC-Compounds ::= {
  {
    id {
      id cid 18552652
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        11,
        21,
        30,
        18,
        6,
        8,
        11,
        16,
        18,
        41,
        7,
        31,
        32,
        9,
        33,
        34,
        10,
        35,
        36,
        10,
        12,
        13,
        16,
        14,
        37,
        15,
        38,
        15,
        39,
        40,
        17,
        21,
        42,
        19,
        22,
        24,
        22,
        23,
        26,
        28,
        43,
        25,
        27,
        25,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        29,
        52,
        30,
        53,
        54
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 5,
        lbottom 11,
        right 17,
        rtop 21,
        rbottom 42,
        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
        },
        conformers {
          {
            x {
              { -9525, 10, -4 },
              { 21312, 10, -4 },
              { 327, 10, -4 },
              { -22204, 10, -4 },
              { 9639, 10, -4 },
              { -34128, 10, -4 },
              { -39667, 10, -4 },
              { -23674, 10, -4 },
              { -42184, 10, -4 },
              { -34488, 10, -4 },
              { -10841, 10, -4 },
              { -51888, 10, -4 },
              { -36818, 10, -4 },
              { -54113, 10, -4 },
              { -46601, 10, -4 },
              { 388, 10, -4 },
              { 424, 10, -4 },
              { 9052, 10, -4 },
              { 20164, 10, -4 },
              { 43067, 10, -4 },
              { 10507, 10, -4 },
              { 32638, 10, -4 },
              { 41022, 10, -4 },
              { 18118, 10, -4 },
              { 28548, 10, -4 },
              { 56339, 10, -4 },
              { 52034, 10, -4 },
              { 10971, 10, -4 },
              { 22823, 10, -4 },
              { 28758, 10, -4 },
              { -41487, 10, -4 },
              { -31918, 10, -4 },
              { -48955, 10, -4 },
              { -32531, 10, -4 },
              { -14142, 10, -4 },
              { -25962, 10, -4 },
              { -57782, 10, -4 },
              { -30965, 10, -4 },
              { -61688, 10, -4 },
              { -48322, 10, -4 },
              { 17052, 10, -4 },
              { -7634, 10, -4 },
              { 34599, 10, -4 },
              { 8458, 10, -4 },
              { 2678, 10, -3 },
              { 5914, 10, -3 },
              { 64062, 10, -4 },
              { 56233, 10, -4 },
              { 48809, 10, -4 },
              { 55362, 10, -4 },
              { 60517, 10, -4 },
              { 3724, 10, -4 },
              { 26571, 10, -4 },
              { 37807, 10, -4 }
            },
            y {
              { -12729, 10, -4 },
              { -28218, 10, -4 },
              { 11049, 10, -4 },
              { -6965, 10, -4 },
              { -6967, 10, -4 },
              { -3963, 10, -4 },
              { 9796, 10, -4 },
              { -5953, 10, -4 },
              { 1096, 10, -3 },
              { 3456, 10, -4 },
              { -11847, 10, -4 },
              { 19844, 10, -4 },
              { 4808, 10, -4 },
              { 21092, 10, -4 },
              { 13562, 10, -4 },
              { -16369, 10, -4 },
              { -29265, 10, -4 },
              { 6254, 10, -4 },
              { 14975, 10, -4 },
              { 17644, 10, -4 },
              { -35202, 10, -4 },
              { 9448, 10, -4 },
              { 31368, 10, -4 },
              { 287, 10, -2 },
              { 36896, 10, -4 },
              { 11499, 10, -4 },
              { 40345, 10, -4 },
              { -48171, 10, -4 },
              { -49223, 10, -4 },
              { -36823, 10, -4 },
              { -11812, 10, -4 },
              { -4456, 10, -4 },
              { 1141, 10, -3 },
              { 17592, 10, -4 },
              { -2849, 10, -4 },
              { -16069, 10, -4 },
              { 25819, 10, -4 },
              { -948, 10, -4 },
              { 27957, 10, -4 },
              { 14543, 10, -4 },
              { -9977, 10, -4 },
              { -3578, 10, -3 },
              { -115, 10, -3 },
              { 33185, 10, -4 },
              { 47567, 10, -4 },
              { 1331, 10, -3 },
              { 15571, 10, -4 },
              { 64, 10, -3 },
              { 50805, 10, -4 },
              { 37526, 10, -4 },
              { 39904, 10, -4 },
              { -55966, 10, -4 },
              { -5793, 10, -3 },
              { -32713, 10, -4 }
            },
            z {
              { 29667, 10, -4 },
              { -7331, 10, -4 },
              { 16897, 10, -4 },
              { 10978, 10, -4 },
              { 5506, 10, -4 },
              { 18919, 10, -4 },
              { 15457, 10, -4 },
              { -3641, 10, -4 },
              { 674, 10, -4 },
              { -8372, 10, -4 },
              { 17452, 10, -4 },
              { -4149, 10, -4 },
              { -22135, 10, -4 },
              { -17856, 10, -4 },
              { -26843, 10, -4 },
              { 8974, 10, -4 },
              { 5244, 10, -4 },
              { 9698, 10, -4 },
              { 5083, 10, -4 },
              { -2133, 10, -4 },
              { -2962, 10, -4 },
              { 2185, 10, -4 },
              { -355, 10, -3 },
              { 3666, 10, -4 },
              { -65, 10, -3 },
              { -5161, 10, -4 },
              { -8152, 10, -4 },
              { -752, 10, -3 },
              { -15184, 10, -4 },
              { -14761, 10, -4 },
              { 16755, 10, -4 },
              { 29629, 10, -4 },
              { 21048, 10, -4 },
              { 18387, 10, -4 },
              { -8028, 10, -4 },
              { -7209, 10, -4 },
              { 2759, 10, -4 },
              { -29265, 10, -4 },
              { -21523, 10, -4 },
              { -37522, 10, -4 },
              { -732, 10, -4 },
              { 857, 10, -3 },
              { 3547, 10, -4 },
              { 5832, 10, -4 },
              { -1711, 10, -4 },
              { -15589, 10, -4 },
              { 1444, 10, -4 },
              { -3704, 10, -4 },
              { -8634, 10, -4 },
              { -18195, 10, -4 },
              { -1244, 10, -4 },
              { -5612, 10, -4 },
              { -20366, 10, -4 },
              { -1899, 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 "011B174C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 841263, 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 { 40623, 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 {
                  "10369192 42 18264505046992754353",
                  "105312 117 18262801907681091436",
                  "10556698 54 17392736096033665781",
                  "11297750 10 17827962577915226195",
                  "11477941 20 16748751525506964612",
                  "11720765 8 17977655412373398254",
                  "11763715 3 14782676158985747785",
                  "12160290 23 17690827287083084339",
                  "12788726 201 17470987642423032834",
                  "13642711 20 18269860681999853126",
                  "13690498 29 17330014885045425532",
                  "13911987 19 18198357344701358401",
                  "13944108 23 18045766902209208349",
                  "14117953 113 18340486665566457598",
                  "14202776 33 17323534346189377564",
                  "14508225 48 17764597512447425206",
                  "14556957 393 17474420996757473422",
                  "15439362 3 18340767031344353173",
                  "15775530 1 17899451754595678419",
                  "16628084 112 17908985753486473158",
                  "16988056 13 18048026376959893012",
                  "1813 80 17696176020642713539",
                  "19309040 13 18271819990810702353",
                  "21033648 144 18188773975700033168",
                  "21304303 282 17122212581046139650",
                  "21344244 246 18342738494464160734",
                  "21641784 216 16607455507025089156",
                  "21857420 4 16602898541816707551",
                  "22907989 373 17619625126150352358",
                  "25019877 29 17694814069528513559",
                  "26353 1 17766272072655888551",
                  "2835447 4 13686034102968536364",
                  "3298306 158 18409175424052674190",
                  "376196 1 18187634834313675473",
                  "3882209 13 17758111498320314814",
                  "4017518 198 18131627899383800942",
                  "4394409 98 18264790856202897182",
                  "46194498 28 18192979440731084871",
                  "5081480 168 18121791521425019549",
                  "550186 7 17534361203567219832",
                  "57724786 102 18267302024517642381",
                  "6608658 132 16244638677108410412"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58982, 10, -2 },
                  { 1109, 10, -2 },
                  { 631, 10, -2 },
                  { 213, 10, -2 },
                  { 335, 10, -2 },
                  { 684, 10, -2 },
                  { 12, 10, -2 },
                  { -1338, 10, -2 },
                  { -554, 10, -2 },
                  { -967, 10, -2 },
                  { -312, 10, -2 },
                  { 289, 10, -2 },
                  { 41, 10, -2 },
                  { 221, 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 { 129097, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3179, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              137,
              124,
              91,
              111,
              79,
              96,
              68,
              72,
              113,
              109,
              29,
              131,
              104,
              62,
              122,
              94,
              80,
              132,
              92,
              136,
              43,
              127,
              40,
              81,
              102,
              101,
              54,
              52,
              9,
              64,
              126,
              97,
              74,
              103,
              110,
              22,
              75,
              32,
              17,
              108,
              130,
              123,
              128,
              115,
              59,
              116,
              38,
              39,
              117,
              93,
              12,
              41,
              16,
              118,
              135,
              95,
              58,
              100,
              76,
              114,
              89,
              56,
              71,
              125,
              14,
              133,
              120,
              78,
              98,
              47,
              33,
              45,
              66,
              67,
              61,
              57,
              121,
              69,
              36,
              35,
              107,
              90,
              105,
              82,
              129,
              30,
              55,
              87,
              60,
              49,
              119,
              28,
              65,
              73,
              63,
              50,
              8,
              42,
              37,
              70,
              134,
              31,
              83,
              51,
              46,
              4,
              19,
              44,
              84,
              15,
              85,
              25,
              18,
              6,
              13,
              86,
              48,
              21,
              10,
              34,
              24,
              88,
              99,
              53,
              106,
              112,
              23,
              3,
              77,
              26,
              7,
              27,
              5,
              11,
              20,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.57",
          "10 -0.14",
          "11 0.62",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 -0.11",
          "18 0.54",
          "19 0.09",
          "2 -0.28",
          "20 -0.14",
          "21 0.09",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.01",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.66",
          "40 0.15",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.54",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.3",
          "7 0.14",
          "8 0.44",
          "9 -0.14"
        }
      },
      {
        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 { 68, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "5 2 21 28 29 30 rings",
          "6 19 20 22 23 24 25 rings",
          "6 4 6 7 8 9 10 rings",
          "6 9 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}