PC-Compounds ::= {
  {
    id {
      id cid 65979872
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        14,
        13,
        31,
        13,
        8,
        9,
        11,
        12,
        15,
        7,
        8,
        10,
        20,
        9,
        21,
        22,
        23,
        24,
        25,
        26,
        13,
        27,
        28,
        12,
        29,
        30,
        15,
        16,
        17,
        18,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 10,
        below 20,
        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
        },
        conformers {
          {
            x {
              { -21455, 10, -4 },
              { 57957, 10, -4 },
              { 52306, 10, -4 },
              { 10431, 10, -4 },
              { -18908, 10, -4 },
              { 27498, 10, -4 },
              { 34004, 10, -4 },
              { 13681, 10, -4 },
              { 22513, 10, -4 },
              { 35512, 10, -4 },
              { -1263, 10, -4 },
              { -13591, 10, -4 },
              { 49221, 10, -4 },
              { -33163, 10, -4 },
              { -30143, 10, -4 },
              { -44224, 10, -4 },
              { -38506, 10, -4 },
              { -52338, 10, -4 },
              { -49533, 10, -4 },
              { 26325, 10, -4 },
              { 38922, 10, -4 },
              { 41517, 10, -4 },
              { 14064, 10, -4 },
              { 6702, 10, -4 },
              { 23195, 10, -4 },
              { 22896, 10, -4 },
              { 36605, 10, -4 },
              { 30347, 10, -4 },
              { -3054, 10, -4 },
              { 303, 10, -4 },
              { 66991, 10, -4 },
              { -46474, 10, -4 },
              { -36408, 10, -4 },
              { -6095, 10, -3 },
              { -55956, 10, -4 }
            },
            y {
              { 13867, 10, -4 },
              { -18258, 10, -4 },
              { -10225, 10, -4 },
              { 14729, 10, -4 },
              { 3, 10, -1 },
              { -684, 10, -4 },
              { 13062, 10, -4 },
              { 986, 10, -4 },
              { 22499, 10, -4 },
              { -12014, 10, -4 },
              { 19848, 10, -4 },
              { 11754, 10, -4 },
              { -13234, 10, -4 },
              { 2066, 10, -4 },
              { -2642, 10, -4 },
              { -2685, 10, -4 },
              { -12451, 10, -4 },
              { -12391, 10, -4 },
              { -17225, 10, -4 },
              { -2555, 10, -4 },
              { 1613, 10, -3 },
              { 13186, 10, -4 },
              { -248, 10, -4 },
              { -6356, 10, -4 },
              { 25248, 10, -4 },
              { 31673, 10, -4 },
              { -10275, 10, -4 },
              { -21578, 10, -4 },
              { 30286, 10, -4 },
              { 19874, 10, -4 },
              { -19162, 10, -4 },
              { 1042, 10, -4 },
              { -16298, 10, -4 },
              { -16203, 10, -4 },
              { -24775, 10, -4 }
            },
            z {
              { -11368, 10, -4 },
              { 6482, 10, -4 },
              { -14051, 10, -4 },
              { -282, 10, -4 },
              { 11884, 10, -4 },
              { -2667, 10, -4 },
              { -923, 10, -4 },
              { 3549, 10, -4 },
              { 2561, 10, -4 },
              { 3521, 10, -4 },
              { 6703, 10, -4 },
              { 3674, 10, -4 },
              { -2619, 10, -4 },
              { -6793, 10, -4 },
              { 6022, 10, -4 },
              { -14021, 10, -4 },
              { 11781, 10, -4 },
              { -8092, 10, -4 },
              { 464, 10, -3 },
              { -13442, 10, -4 },
              { -10224, 10, -4 },
              { 7052, 10, -4 },
              { 14453, 10, -4 },
              { -61, 10, -3 },
              { 13165, 10, -4 },
              { -3397, 10, -4 },
              { 14297, 10, -4 },
              { 2155, 10, -4 },
              { 381, 10, -3 },
              { 17575, 10, -4 },
              { 2766, 10, -4 },
              { -23967, 10, -4 },
              { 21722, 10, -4 },
              { -13517, 10, -4 },
              { 9092, 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 "03EEC5E000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 334561, 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 { 40724, 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 {
                  "10319926 262 13470422070724296221",
                  "10498660 4 12324247165317981028",
                  "10730089 88 17822006510921260725",
                  "11046707 91 18341332206175074008",
                  "11089746 13 13479134627281255030",
                  "12363563 72 18412552002327775800",
                  "12403259 118 10735577091016248798",
                  "12523318 42 14692565559647350175",
                  "12596602 18 15123505908764302158",
                  "12633257 1 17846787346632106303",
                  "12760667 363 18413107251926983979",
                  "12892183 10 13758085086207379837",
                  "12916754 54 18410012143463564313",
                  "12954195 1 18262786369164894925",
                  "13533116 47 18129943519840128481",
                  "13544592 145 18186797011349455897",
                  "13544653 18 18412546534966536625",
                  "13675066 3 11959742589727155369",
                  "13955234 65 18055631969641295568",
                  "14123256 34 18271536342015823462",
                  "1420 369 18131915957431747382",
                  "14341114 328 14548729646986794354",
                  "14576447 43 18408888404536908866",
                  "14848178 96 11603120400021355422",
                  "15163728 17 14635970285998875703",
                  "15183329 4 13912600512411507450",
                  "15188451 53 15841258346912919687",
                  "15352361 1 18411138017632076274",
                  "15475509 8 17895184507835673565",
                  "15537594 2 18129104596288238807",
                  "17834072 32 9006759991746715658",
                  "17870717 6 17603865615994892631",
                  "1813 80 17775297053460434908",
                  "18222031 100 18273214171448460830",
                  "19377110 9 17060335266881557408",
                  "193927 3 18272094876816223638",
                  "19784866 240 18343867714559428005",
                  "200 152 18343862225517487513",
                  "20028762 73 17917708028341087622",
                  "20281475 54 18410862083216178441",
                  "20374829 77 18334010566788136401",
                  "20403669 9 18412830174443234398",
                  "20645477 70 18336824294305638264",
                  "20693207 138 18186797002195382949",
                  "20871999 31 17458347411709948764",
                  "21033650 10 16443618009098032509",
                  "21315764 119 17240757320785819071",
                  "21637258 2 17846770845773813167",
                  "21713013 43 18040428902099053821",
                  "221490 88 18408324401899944112",
                  "2215653 11 18334284397456257647",
                  "22393880 68 17895182286219021563",
                  "22646028 28 18272370862555821424",
                  "23198884 109 15140680267605124235",
                  "23402655 69 12107786319784675096",
                  "23403322 49 18408040702050721555",
                  "23557571 272 17604417613386596725",
                  "23559900 14 18114175375904001253",
                  "27216 239 10519693501956629061",
                  "2838139 119 12901550169525269526",
                  "2871803 45 18186516626745779905",
                  "3004659 81 18187078455660028282",
                  "312423 11 18343033197882016656",
                  "314194 84 18272933838664194398",
                  "329604 57 18334017177296673622",
                  "34797466 226 17096089228832337485",
                  "351380 3 18273216395603626078",
                  "3737641 26 17058945338245149790",
                  "4259306 186 18409167718406513599",
                  "46194498 28 17314793112398831997",
                  "465052 167 18129386058928901015",
                  "5104073 3 18202002118441832128",
                  "5281201 14 17968376839857950237",
                  "543368 44 13045946832683265991",
                  "559249 180 18270115713300667561",
                  "59682541 35 18271793658850709138",
                  "59682541 52 14201668707654438594",
                  "76465 3 18411698764472827720",
                  "7970288 3 18343301427464709198",
                  "960060 61 17312822663155394230",
                  "9709674 26 18115026441048433585"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37316, 10, -2 },
                  { 1291, 10, -2 },
                  { 218, 10, -2 },
                  { 118, 10, -2 },
                  { 535, 10, -2 },
                  { 37, 10, -2 },
                  { -17, 10, -2 },
                  { -989, 10, -2 },
                  { -229, 10, -2 },
                  { 134, 10, -2 },
                  { 23, 10, -2 },
                  { -79, 10, -2 },
                  { -9, 10, -2 },
                  { 63, 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 { 785947, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2121, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              225,
              118,
              179,
              144,
              159,
              39,
              177,
              202,
              92,
              163,
              107,
              256,
              106,
              84,
              265,
              131,
              217,
              188,
              221,
              95,
              153,
              260,
              48,
              116,
              183,
              190,
              254,
              63,
              234,
              88,
              271,
              173,
              124,
              82,
              209,
              248,
              240,
              169,
              162,
              230,
              152,
              115,
              259,
              126,
              143,
              227,
              196,
              253,
              219,
              161,
              232,
              132,
              85,
              105,
              117,
              192,
              122,
              211,
              123,
              208,
              160,
              238,
              237,
              37,
              201,
              205,
              186,
              185,
              176,
              187,
              75,
              261,
              31,
              49,
              103,
              266,
              212,
              189,
              268,
              191,
              180,
              193,
              198,
              134,
              121,
              158,
              246,
              199,
              141,
              214,
              43,
              80,
              154,
              258,
              164,
              264,
              270,
              93,
              243,
              74,
              170,
              38,
              130,
              98,
              47,
              136,
              150,
              120,
              16,
              236,
              263,
              203,
              54,
              171,
              167,
              241,
              147,
              233,
              140,
              59,
              267,
              133,
              76,
              148,
              213,
              57,
              89,
              101,
              235,
              11,
              41,
              53,
              26,
              83,
              228,
              247,
              90,
              250,
              46,
              206,
              12,
              165,
              66,
              142,
              244,
              245,
              210,
              51,
              157,
              100,
              249,
              174,
              229,
              42,
              55,
              251,
              77,
              182,
              104,
              81,
              5,
              112,
              204,
              239,
              255,
              70,
              113,
              242,
              102,
              108,
              223,
              4,
              13,
              156,
              61,
              216,
              207,
              181,
              79,
              109,
              44,
              9,
              56,
              149,
              73,
              91,
              33,
              224,
              35,
              168,
              86,
              166,
              64,
              8,
              58,
              36,
              87,
              151,
              231,
              119,
              32,
              7,
              24,
              125,
              146,
              1,
              67,
              99,
              69,
              220,
              29,
              96,
              110,
              194,
              68,
              45,
              195,
              178,
              129,
              262,
              175,
              94,
              78,
              3,
              222,
              19,
              62,
              200,
              257,
              252,
              137,
              127,
              27,
              15,
              22,
              23,
              226,
              71,
              6,
              215,
              40,
              138,
              72,
              155,
              145,
              269,
              34,
              20,
              52,
              139,
              218,
              172,
              111,
              50,
              135,
              114,
              184,
              10,
              30,
              18,
              65,
              14,
              17,
              197,
              97,
              128,
              21,
              25,
              60,
              28
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.08",
          "10 0.06",
          "11 0.45",
          "12 0.2",
          "13 0.66",
          "14 0.04",
          "15 0.23",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "3 -0.57",
          "31 0.5",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.81",
          "5 -0.57",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 5, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "3 2 3 13 anion",
          "5 1 5 12 14 15 rings",
          "5 4 6 7 8 9 rings",
          "6 14 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 1
    }
  }
}