PC-Compounds ::= {
  {
    id {
      id cid 9839306
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22
      },
      aid2 {
        10,
        12,
        10,
        18,
        5,
        6,
        7,
        8,
        6,
        9,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        11,
        31,
        13,
        14,
        15,
        16,
        32,
        35,
        36,
        37,
        38,
        39,
        40,
        18,
        33,
        34,
        17,
        19,
        18,
        20,
        41,
        42,
        43,
        21,
        44,
        45,
        22,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 9,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 15,
        bottom 16,
        below 32,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { -3788, 10, -4 },
              { 8245, 10, -4 },
              { -34576, 10, -4 },
              { 24678, 10, -4 },
              { 32145, 10, -4 },
              { 19783, 10, -4 },
              { 17377, 10, -4 },
              { 30262, 10, -4 },
              { 44934, 10, -4 },
              { 7586, 10, -4 },
              { 57167, 10, -4 },
              { -15982, 10, -4 },
              { 69488, 10, -4 },
              { 59657, 10, -4 },
              { -18183, 10, -4 },
              { -27492, 10, -4 },
              { -35546, 10, -4 },
              { -29953, 10, -4 },
              { -28836, 10, -4 },
              { -47653, 10, -4 },
              { -59714, 10, -4 },
              { -69599, 10, -4 },
              { 31473, 10, -4 },
              { 20939, 10, -4 },
              { 8295, 10, -4 },
              { 23673, 10, -4 },
              { 14436, 10, -4 },
              { 34543, 10, -4 },
              { 38099, 10, -4 },
              { 22403, 10, -4 },
              { 4442, 10, -3 },
              { -15949, 10, -4 },
              { -21043, 10, -4 },
              { -9804, 10, -4 },
              { 74712, 10, -4 },
              { 67174, 10, -4 },
              { 76305, 10, -4 },
              { 50472, 10, -4 },
              { 64555, 10, -4 },
              { 66168, 10, -4 },
              { -2948, 10, -3 },
              { -378, 10, -2 },
              { -20173, 10, -4 },
              { -47217, 10, -4 },
              { -48124, 10, -4 },
              { -78363, 10, -4 }
            },
            y {
              { -794, 10, -3 },
              { -2174, 10, -4 },
              { 23225, 10, -4 },
              { 4475, 10, -4 },
              { 437, 10, -4 },
              { -6937, 10, -4 },
              { 17482, 10, -4 },
              { 1189, 10, -4 },
              { -6434, 10, -4 },
              { -5385, 10, -4 },
              { -934, 10, -4 },
              { -6692, 10, -4 },
              { -9499, 10, -4 },
              { 13873, 10, -4 },
              { 776, 10, -3 },
              { -9812, 10, -4 },
              { 601, 10, -4 },
              { 11911, 10, -4 },
              { -237, 10, -2 },
              { 2026, 10, -4 },
              { -647, 10, -4 },
              { -2826, 10, -4 },
              { 6999, 10, -4 },
              { -16934, 10, -4 },
              { 16958, 10, -4 },
              { 25507, 10, -4 },
              { 20482, 10, -4 },
              { -8879, 10, -4 },
              { 8325, 10, -4 },
              { 1719, 10, -4 },
              { -17306, 10, -4 },
              { -13484, 10, -4 },
              { 8359, 10, -4 },
              { 14454, 10, -4 },
              { -7604, 10, -4 },
              { -20193, 10, -4 },
              { -7242, 10, -4 },
              { 19771, 10, -4 },
              { 16529, 10, -4 },
              { 16909, 10, -4 },
              { -30861, 10, -4 },
              { -2494, 10, -3 },
              { -2629, 10, -3 },
              { -4888, 10, -4 },
              { 12072, 10, -4 },
              { -4759, 10, -4 }
            },
            z {
              { -798, 10, -4 },
              { -19688, 10, -4 },
              { -3693, 10, -4 },
              { 8749, 10, -4 },
              { -3623, 10, -4 },
              { 424, 10, -4 },
              { 8422, 10, -4 },
              { 22196, 10, -4 },
              { -2614, 10, -4 },
              { -7909, 10, -4 },
              { -1394, 10, -4 },
              { -7983, 10, -4 },
              { -463, 10, -4 },
              { -855, 10, -4 },
              { -1229, 10, -3 },
              { 1195, 10, -4 },
              { 3706, 10, -4 },
              { -3962, 10, -4 },
              { 6517, 10, -4 },
              { 12121, 10, -4 },
              { 42, 10, -2 },
              { -2259, 10, -4 },
              { -12251, 10, -4 },
              { 4524, 10, -4 },
              { 14524, 10, -4 },
              { 12421, 10, -4 },
              { -1694, 10, -4 },
              { 22755, 10, -4 },
              { 24967, 10, -4 },
              { 29815, 10, -4 },
              { -3027, 10, -4 },
              { -16597, 10, -4 },
              { -22838, 10, -4 },
              { -10185, 10, -4 },
              { 8971, 10, -4 },
              { -888, 10, -4 },
              { -8729, 10, -4 },
              { -156, 10, -3 },
              { 8571, 10, -4 },
              { -9118, 10, -4 },
              { -1737, 10, -4 },
              { 12661, 10, -4 },
              { 12683, 10, -4 },
              { 20614, 10, -4 },
              { 16476, 10, -4 },
              { -7991, 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 "009622CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 29436, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30447, 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 {
                  "10 15 18260264187910825976",
                  "10366900 7 18335975450102234651",
                  "11045977 3 18341049722387431763",
                  "11315181 36 17240491307759601133",
                  "11646440 116 14189578554603937523",
                  "12166972 35 16702016508741803801",
                  "12236239 1 17022908968734248415",
                  "12403259 415 17846487124054628569",
                  "12507557 5 17060620022712193322",
                  "12516196 113 15791449335564802583",
                  "12553582 1 16226037942083576330",
                  "12596602 18 17530969098204861784",
                  "12633257 1 18410285943539017057",
                  "12788726 201 14346059911803506853",
                  "13533116 47 18188481385828021771",
                  "14123256 10 13045945707591536758",
                  "14170010 4 15985108505072569086",
                  "14251764 18 17918272065278942644",
                  "14341114 176 18334861631911956668",
                  "15183329 4 16271934826603791224",
                  "15537594 2 16877656881198146866",
                  "15788980 27 12103844583805714308",
                  "17844677 252 18335426755572569052",
                  "1813 80 16009037129331087990",
                  "20281389 69 18343863316650287872",
                  "21033648 29 18058998515104544921",
                  "21065198 48 17023458642775056665",
                  "21521721 280 15430329074445105900",
                  "21792961 116 18200882790694443982",
                  "22224240 67 17531245088798375442",
                  "23402539 116 12679455379039537032",
                  "23536379 177 18333450924798244618",
                  "23559900 14 18337388361324999049",
                  "23569943 247 14403252061399559956",
                  "23622692 88 17676490561969095895",
                  "339767 52 16443066114648270097",
                  "34797466 226 18340498828544451660",
                  "3545911 37 17704353268827261815",
                  "5486654 2 13840270282196691240",
                  "57724786 102 17346590932871415216",
                  "59755656 215 18408606933143600239",
                  "59755656 520 16559026091312896471",
                  "9971528 1 14117803522965361840",
                  "9996256 80 18060698390446336559"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43514, 10, -2 },
                  { 1617, 10, -2 },
                  { 159, 10, -2 },
                  { 13, 10, -1 },
                  { 29, 10, -1 },
                  { 18, 10, -2 },
                  { 24, 10, -2 },
                  { -34, 10, -2 },
                  { 131, 10, -2 },
                  { -58, 10, -2 },
                  { 11, 10, -2 },
                  { 29, 10, -2 },
                  { 8, 10, -2 },
                  { 61, 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 { 899792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2531, 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,
              449,
              549,
              547,
              568,
              610,
              77,
              69,
              621,
              137,
              466,
              384,
              332,
              109,
              619,
              115,
              590,
              129,
              575,
              304,
              223,
              406,
              377,
              649,
              240,
              331,
              486,
              607,
              355,
              527,
              426,
              637,
              54,
              414,
              646,
              12,
              587,
              116,
              401,
              595,
              520,
              368,
              323,
              29,
              105,
              183,
              318,
              23,
              41,
              442,
              125,
              15,
              286,
              490,
              559,
              438,
              306,
              208,
              606,
              320,
              328,
              636,
              231,
              425,
              177,
              5,
              457,
              147,
              219,
              652,
              467,
              170,
              162,
              602,
              581,
              364,
              36,
              474,
              159,
              495,
              150,
              97,
              251,
              282,
              519,
              42,
              654,
              385,
              113,
              267,
              579,
              155,
              220,
              128,
              171,
              634,
              383,
              134,
              197,
              3,
              380,
              102,
              450,
              245,
              255,
              612,
              280,
              22,
              473,
              123,
              496,
              229,
              224,
              10,
              533,
              585,
              139,
              247,
              596,
              185,
              263,
              201,
              187,
              620,
              98,
              190,
              624,
              609,
              202,
              399,
              225,
              48,
              213,
              315,
              359,
              254,
              16,
              107,
              60,
              58,
              106,
              656,
              189,
              45,
              146,
              444,
              13,
              503,
              655,
              605,
              55,
              271,
              617,
              64,
              563,
              9,
              259,
              365,
              576,
              99,
              154,
              120,
              103,
              86,
              305,
              59,
              2,
              658,
              130,
              614,
              237,
              83,
              181,
              6,
              153,
              38,
              632,
              350,
              30,
              89,
              207,
              68,
              555,
              11,
              73,
              591,
              132,
              127,
              121,
              491,
              72,
              333,
              25,
              87,
              7,
              546,
              67,
              71,
              664,
              78,
              647,
              81,
              43,
              26,
              250,
              236,
              8,
              397,
              33,
              230,
              586,
              352,
              24,
              163,
              14,
              20,
              66,
              37,
              403,
              249,
              65,
              18,
              49,
              641,
              124,
              500,
              35,
              114,
              597,
              410,
              39,
              268,
              104,
              62,
              56,
              378,
              573,
              165,
              28,
              199,
              166,
              118,
              92,
              117,
              295,
              161,
              238,
              91,
              51
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.43",
          "10 0.72",
          "11 -0.28",
          "12 0.42",
          "13 0.14",
          "14 0.14",
          "15 0.06",
          "16 -0.28",
          "17 -0.12",
          "18 0.49",
          "19 0.14",
          "2 -0.57",
          "20 0.34",
          "21 -0.2",
          "22 -0.18",
          "23 0.1",
          "24 0.1",
          "3 -0.57",
          "31 0.15",
          "4 -0.19",
          "46 0.18",
          "5 -0.06",
          "6 -0.1",
          "7 0.09",
          "8 0.09",
          "9 -0.19"
        }
      },
      {
        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 { 6, 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 {
          "6",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "3 11 13 14 hydrophobe",
          "3 4 7 8 hydrophobe",
          "5 12 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}