PC-Compounds ::= {
  {
    id {
      id cid 1022943
    },
    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
      },
      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,
        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,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        11,
        16,
        26,
        14,
        6,
        11,
        36,
        12,
        14,
        37,
        7,
        8,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        12,
        13,
        16,
        38,
        15,
        18,
        20,
        22,
        18,
        19,
        23,
        39,
        21,
        24,
        21,
        40,
        41,
        25,
        45,
        42,
        43,
        44,
        46,
        47,
        48,
        26,
        49,
        50
      },
      order {
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 5,
        lbottom 11,
        right 13,
        rtop 16,
        rbottom 38,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -14829, 10, -4 },
              { -34729, 10, -4 },
              { 10958, 10, -4 },
              { -16999, 10, -4 },
              { 7012, 10, -4 },
              { -23373, 10, -4 },
              { -20633, 10, -4 },
              { -38558, 10, -4 },
              { -30944, 10, -4 },
              { -42252, 10, -4 },
              { -13201, 10, -4 },
              { -659, 10, -3 },
              { -14572, 10, -4 },
              { 14979, 10, -4 },
              { 29574, 10, -4 },
              { -28771, 10, -4 },
              { 51149, 10, -4 },
              { 37453, 10, -4 },
              { 56654, 10, -4 },
              { 34767, 10, -4 },
              { 48463, 10, -4 },
              { -37922, 10, -4 },
              { 59715, 10, -4 },
              { 71287, 10, -4 },
              { -50559, 10, -4 },
              { -48079, 10, -4 },
              { -19873, 10, -4 },
              { -10393, 10, -4 },
              { -22373, 10, -4 },
              { -42993, 10, -4 },
              { -42336, 10, -4 },
              { -34561, 10, -4 },
              { -26506, 10, -4 },
              { -42933, 10, -4 },
              { -51962, 10, -4 },
              { -15561, 10, -4 },
              { 11064, 10, -4 },
              { -10144, 10, -4 },
              { 33142, 10, -4 },
              { 28832, 10, -4 },
              { 52606, 10, -4 },
              { 53869, 10, -4 },
              { 64541, 10, -4 },
              { 67368, 10, -4 },
              { -3593, 10, -3 },
              { 77081, 10, -4 },
              { 73958, 10, -4 },
              { 74336, 10, -4 },
              { -60263, 10, -4 },
              { -54381, 10, -4 }
            },
            y {
              { -926, 10, -4 },
              { -1615, 10, -3 },
              { 8817, 10, -4 },
              { 1071, 10, -3 },
              { -10808, 10, -4 },
              { 22379, 10, -4 },
              { 3487, 10, -3 },
              { 21267, 10, -4 },
              { 34471, 10, -4 },
              { 25396, 10, -4 },
              { -135, 10, -4 },
              { -11131, 10, -4 },
              { -20711, 10, -4 },
              { -797, 10, -4 },
              { -2272, 10, -4 },
              { -20969, 10, -4 },
              { 7654, 10, -4 },
              { 9045, 10, -4 },
              { -5023, 10, -4 },
              { -14917, 10, -4 },
              { -16308, 10, -4 },
              { -25807, 10, -4 },
              { 19882, 10, -4 },
              { -6765, 10, -4 },
              { -23837, 10, -4 },
              { -17933, 10, -4 },
              { 23667, 10, -4 },
              { 35378, 10, -4 },
              { 43806, 10, -4 },
              { 28396, 10, -4 },
              { 11323, 10, -4 },
              { 44525, 10, -4 },
              { 30341, 10, -4 },
              { 1656, 10, -3 },
              { 30438, 10, -4 },
              { 10334, 10, -4 },
              { -18236, 10, -4 },
              { -28593, 10, -4 },
              { 18918, 10, -4 },
              { -2398, 10, -3 },
              { -26262, 10, -4 },
              { 28992, 10, -4 },
              { 20919, 10, -4 },
              { 19464, 10, -4 },
              { -30211, 10, -4 },
              { -2987, 10, -4 },
              { -17311, 10, -4 },
              { -1524, 10, -4 },
              { -26392, 10, -4 },
              { -14549, 10, -4 }
            },
            z {
              { 1988, 10, -3 },
              { 762, 10, -3 },
              { 10378, 10, -4 },
              { -27, 10, -4 },
              { -1458, 10, -4 },
              { 5556, 10, -4 },
              { -2735, 10, -4 },
              { 5069, 10, -4 },
              { -14002, 10, -4 },
              { -9152, 10, -4 },
              { 7722, 10, -4 },
              { -46, 10, -4 },
              { -5104, 10, -4 },
              { 3872, 10, -4 },
              { 1493, 10, -4 },
              { -3503, 10, -4 },
              { -1069, 10, -4 },
              { 118, 10, -3 },
              { -2955, 10, -4 },
              { -342, 10, -4 },
              { -2592, 10, -4 },
              { -12421, 10, -4 },
              { -1432, 10, -4 },
              { -5382, 10, -4 },
              { -6362, 10, -4 },
              { 5811, 10, -4 },
              { 15855, 10, -4 },
              { -6573, 10, -4 },
              { 3386, 10, -4 },
              { 12132, 10, -4 },
              { 7565, 10, -4 },
              { -16391, 10, -4 },
              { -23133, 10, -4 },
              { -15606, 10, -4 },
              { -9468, 10, -4 },
              { -10081, 10, -4 },
              { -7073, 10, -4 },
              { -11154, 10, -4 },
              { 2588, 10, -4 },
              { 239, 10, -4 },
              { -3962, 10, -4 },
              { 264, 10, -4 },
              { -11203, 10, -4 },
              { 6386, 10, -4 },
              { -22092, 10, -4 },
              { 3104, 10, -4 },
              { -6677, 10, -4 },
              { -14498, 10, -4 },
              { -10368, 10, -4 },
              { 13904, 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 "000F9BDF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 674271, 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 { 40603, 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 {
                  "10165383 225 18200600168946044209",
                  "10411042 1 18266178525650349495",
                  "105312 117 18192712245946062117",
                  "10595046 47 18409449215601878598",
                  "10670039 82 18263096538707269140",
                  "11045515 52 18263920115464738367",
                  "11101153 10 18263087780804845460",
                  "12107183 9 17903349308894489074",
                  "12236239 1 18130794515938770010",
                  "12403259 415 17989200469654964256",
                  "12788726 201 18261381278512632331",
                  "13583140 156 17846769694643216070",
                  "14347332 77 18412541024697556214",
                  "14508225 48 18339352085071689397",
                  "14713325 29 18410575059558179767",
                  "15276724 80 18340768242772985853",
                  "15575132 122 18412546534955948638",
                  "16087824 20 18337389345975595597",
                  "17492 54 18117534286208148597",
                  "17844677 252 18410298029877609574",
                  "17980427 26 16373528429409772593",
                  "21033648 144 18343013355618613652",
                  "21049683 271 17981328107590735041",
                  "21236236 1 18412263934766033455",
                  "21307412 95 17555190060235069206",
                  "2132832 1 18041284369237435340",
                  "21641784 216 18261685868650051837",
                  "21709351 56 18409733950579950044",
                  "22393880 68 18412825755681281986",
                  "23227448 37 18410291363434732341",
                  "23419403 2 17345452942889778665",
                  "23522609 53 17699882740453592904",
                  "23557571 272 18342182180450755420",
                  "23559900 14 18056191616595606282",
                  "255183 451 17836921575405858711",
                  "283562 15 18335135406344920563",
                  "350125 39 18343305898155619577",
                  "376196 1 16812912985743885245",
                  "4214541 1 18413110541824355984",
                  "4409770 3 18412537692319756671",
                  "497634 4 17774736336668078360",
                  "5104073 3 18412539895600835818",
                  "5171179 24 17986937743487254065",
                  "5283173 99 18410290281487861408",
                  "531348 171 18411419466918442154",
                  "559249 180 18339922615721924898",
                  "5969126 39 18341887533004767415",
                  "7164475 11 18410291440796468878",
                  "7237137 82 18341615931640918189"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5075, 10, -1 },
                  { 1465, 10, -2 },
                  { 387, 10, -2 },
                  { 106, 10, -2 },
                  { 2149, 10, -2 },
                  { 236, 10, -2 },
                  { 1, 10, -1 },
                  { -164, 10, -2 },
                  { -279, 10, -2 },
                  { -664, 10, -2 },
                  { -124, 10, -2 },
                  { -95, 10, -2 },
                  { 14, 10, -2 },
                  { 37, 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 { 1092221, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2805, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              118,
              15,
              90,
              85,
              133,
              142,
              117,
              139,
              52,
              91,
              35,
              94,
              79,
              102,
              37,
              141,
              106,
              49,
              137,
              33,
              92,
              43,
              59,
              98,
              124,
              63,
              27,
              18,
              123,
              99,
              100,
              89,
              82,
              41,
              38,
              130,
              66,
              87,
              47,
              134,
              140,
              125,
              45,
              119,
              97,
              81,
              114,
              12,
              108,
              80,
              19,
              132,
              40,
              7,
              53,
              75,
              36,
              16,
              76,
              126,
              107,
              17,
              26,
              86,
              60,
              11,
              78,
              143,
              31,
              93,
              46,
              29,
              115,
              61,
              8,
              25,
              131,
              28,
              88,
              71,
              10,
              72,
              9,
              113,
              109,
              112,
              129,
              44,
              13,
              95,
              69,
              104,
              84,
              128,
              23,
              24,
              48,
              83,
              39,
              135,
              144,
              127,
              62,
              136,
              67,
              55,
              101,
              21,
              70,
              51,
              34,
              57,
              3,
              96,
              122,
              22,
              30,
              65,
              138,
              64,
              56,
              74,
              20,
              121,
              103,
              4,
              73,
              42,
              32,
              116,
              54,
              50,
              110,
              6,
              68,
              58,
              111,
              105,
              2,
              77,
              120,
              14,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.57",
          "11 0.62",
          "12 0.12",
          "13 -0.11",
          "14 0.54",
          "15 0.09",
          "16 0.09",
          "17 -0.14",
          "18 -0.15",
          "19 -0.14",
          "2 -0.28",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 0.14",
          "25 -0.15",
          "26 -0.01",
          "3 -0.57",
          "36 0.37",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.54",
          "50 0.15",
          "6 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 { 8, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 2 16 22 25 26 rings",
          "5 6 7 8 9 10 rings",
          "6 15 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}