PC-Compounds ::= {
  {
    id {
      id cid 22200194
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        20,
        24,
        17,
        19,
        27,
        18,
        29,
        32,
        28,
        29,
        12,
        13,
        16,
        14,
        15,
        17,
        18,
        20,
        43,
        28,
        30,
        31,
        14,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        18,
        41,
        42,
        19,
        23,
        21,
        22,
        29,
        24,
        26,
        25,
        44,
        28,
        27,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 30454, 10, -4 },
              { -53444, 10, -4 },
              { -71164, 10, -4 },
              { 4098, 10, -4 },
              { 29297, 10, -4 },
              { 61862, 10, -4 },
              { 45567, 10, -4 },
              { -20376, 10, -4 },
              { -44751, 10, -4 },
              { 14534, 10, -4 },
              { 56208, 10, -4 },
              { -20125, 10, -4 },
              { -32635, 10, -4 },
              { -32272, 10, -4 },
              { -4512, 10, -3 },
              { -854, 10, -3 },
              { -55327, 10, -4 },
              { 3959, 10, -4 },
              { -68907, 10, -4 },
              { 27554, 10, -4 },
              { 38458, 10, -4 },
              { 49766, 10, -4 },
              { -80349, 10, -4 },
              { 46807, 10, -4 },
              { -90446, 10, -4 },
              { 63164, 10, -4 },
              { -84357, 10, -4 },
              { 55293, 10, -4 },
              { 38315, 10, -4 },
              { 64725, 10, -4 },
              { 49118, 10, -4 },
              { 28634, 10, -4 },
              { -11281, 10, -4 },
              { -20088, 10, -4 },
              { -32917, 10, -4 },
              { -32878, 10, -4 },
              { -31949, 10, -4 },
              { -3226, 10, -3 },
              { -45839, 10, -4 },
              { -53955, 10, -4 },
              { -8316, 10, -4 },
              { -8498, 10, -4 },
              { 12927, 10, -4 },
              { -81396, 10, -4 },
              { -100859, 10, -4 },
              { 66308, 10, -4 },
              { 62992, 10, -4 },
              { 70875, 10, -4 },
              { -8783, 10, -3 },
              { 7242, 10, -3 },
              { 69579, 10, -4 },
              { 5859, 10, -3 },
              { 43197, 10, -4 },
              { 42471, 10, -4 },
              { 56481, 10, -4 },
              { 38291, 10, -4 },
              { 21093, 10, -4 },
              { 25646, 10, -4 }
            },
            y {
              { -9315, 10, -4 },
              { -9628, 10, -4 },
              { -7944, 10, -4 },
              { -7374, 10, -4 },
              { 34612, 10, -4 },
              { -21263, 10, -4 },
              { 30636, 10, -4 },
              { 4303, 10, -4 },
              { -4939, 10, -4 },
              { 11376, 10, -4 },
              { -29052, 10, -4 },
              { -3155, 10, -4 },
              { 12352, 10, -4 },
              { -12358, 10, -4 },
              { 3544, 10, -4 },
              { 12808, 10, -4 },
              { -6726, 10, -4 },
              { 4175, 10, -4 },
              { -4985, 10, -4 },
              { 6694, 10, -4 },
              { 12881, 10, -4 },
              { 4214, 10, -4 },
              { -736, 10, -4 },
              { -8174, 10, -4 },
              { -1086, 10, -4 },
              { 8076, 10, -4 },
              { -5538, 10, -4 },
              { -19534, 10, -4 },
              { 2647, 10, -3 },
              { -40807, 10, -4 },
              { -27784, 10, -4 },
              { 48257, 10, -4 },
              { -9515, 10, -4 },
              { 3787, 10, -4 },
              { 19892, 10, -4 },
              { 17694, 10, -4 },
              { -20046, 10, -4 },
              { -17547, 10, -4 },
              { -3084, 10, -4 },
              { 9993, 10, -4 },
              { 20365, 10, -4 },
              { 18007, 10, -4 },
              { 20978, 10, -4 },
              { 2262, 10, -4 },
              { 1574, 10, -4 },
              { 17698, 10, -4 },
              { 8899, 10, -4 },
              { 769, 10, -4 },
              { -7427, 10, -4 },
              { -40431, 10, -4 },
              { -41274, 10, -4 },
              { -49763, 10, -4 },
              { -18666, 10, -4 },
              { -364, 10, -2 },
              { -2781, 10, -3 },
              { 53164, 10, -4 },
              { 5336, 10, -3 },
              { 48757, 10, -4 }
            },
            z {
              { -8386, 10, -4 },
              { 2274, 10, -3 },
              { -7149, 10, -4 },
              { -15058, 10, -4 },
              { 89, 10, -4 },
              { -15629, 10, -4 },
              { 15744, 10, -4 },
              { -10129, 10, -4 },
              { 1802, 10, -4 },
              { -5413, 10, -4 },
              { 542, 10, -3 },
              { 2537, 10, -4 },
              { -11093, 10, -4 },
              { 3591, 10, -4 },
              { -10175, 10, -4 },
              { -11314, 10, -4 },
              { 10911, 10, -4 },
              { -10925, 10, -4 },
              { 5866, 10, -4 },
              { -3467, 10, -4 },
              { 1774, 10, -4 },
              { 1817, 10, -4 },
              { 12054, 10, -4 },
              { -3434, 10, -4 },
              { 2145, 10, -4 },
              { 6919, 10, -4 },
              { -9357, 10, -4 },
              { -5138, 10, -4 },
              { 6593, 10, -4 },
              { 4138, 10, -4 },
              { 18142, 10, -4 },
              { 4384, 10, -4 },
              { 3553, 10, -4 },
              { 11053, 10, -4 },
              { -3111, 10, -4 },
              { -20667, 10, -4 },
              { -4229, 10, -4 },
              { 13235, 10, -4 },
              { -1888, 10, -3 },
              { -10007, 10, -4 },
              { -3364, 10, -4 },
              { -2097, 10, -3 },
              { -2479, 10, -4 },
              { 22384, 10, -4 },
              { 3245, 10, -4 },
              { 2739, 10, -4 },
              { 17837, 10, -4 },
              { 4275, 10, -4 },
              { -19409, 10, -4 },
              { 11904, 10, -4 },
              { -5638, 10, -4 },
              { 5484, 10, -4 },
              { 18895, 10, -4 },
              { 1927, 10, -3 },
              { 26236, 10, -4 },
              { 2859, 10, -4 },
              { -1666, 10, -4 },
              { 14896, 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 "0152BF8200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 818935, 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 { 50748, 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 {
                  "10162869 55 17988071305472983757",
                  "10411042 1 18268711603019488326",
                  "10533779 47 18334588928033925403",
                  "11505856 67 16464467326741899836",
                  "117089 54 17977107860480412026",
                  "12342043 65 18187360991762907772",
                  "12616971 3 17704066300497696381",
                  "13533116 47 18409449202131433768",
                  "13540713 5 17558815411684309494",
                  "13617811 41 16443348658845309334",
                  "13673619 4 18260270711739029292",
                  "13782708 43 18187643574551088599",
                  "14216079 64 18187366497995643095",
                  "14347424 109 18343582949416307080",
                  "15131766 46 17771054188518788713",
                  "15352257 5 17749392529308234571",
                  "15419008 47 18040992947486096125",
                  "15475509 35 18041271076941446746",
                  "15840311 113 17131551739278503696",
                  "19301679 30 18055637205760284662",
                  "19315958 150 18262242225886377009",
                  "20505436 4 17629761429959400092",
                  "20812841 46 18411704279485012667",
                  "21130935 74 18337675325766143435",
                  "21150785 3 12973607750815159671",
                  "21344244 78 17560798793480404448",
                  "21781051 124 16153723032966698011",
                  "21792934 111 18335419076493161173",
                  "21792938 131 17023172769788804627",
                  "21987483 16 18197214965949564459",
                  "22956985 138 15432533448860631720",
                  "23559900 14 18040433287260780276",
                  "249057 25 17417826045341341249",
                  "3383291 50 17676491688041760283",
                  "397830 11 18044380663338733497",
                  "4073 2 18189899909829152474",
                  "439807 62 17604152528100046010",
                  "5104073 3 18341328894776836288",
                  "59755656 215 17240481399634234611",
                  "68570916 9 17916582180716741287",
                  "86090 222 17603304847674128418",
                  "8863177 126 18333735723647580350",
                  "9831232 110 17676491661333296851",
                  "9962374 69 18341603837240191182"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60725, 10, -2 },
                  { 2534, 10, -2 },
                  { 388, 10, -2 },
                  { 145, 10, -2 },
                  { 4529, 10, -2 },
                  { 229, 10, -2 },
                  { -26, 10, -2 },
                  { -1328, 10, -2 },
                  { -483, 10, -2 },
                  { -122, 10, -1 },
                  { -137, 10, -2 },
                  { 43, 10, -2 },
                  { -29, 10, -2 },
                  { 138, 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 { 1271459, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3468, 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,
              206,
              160,
              116,
              127,
              150,
              151,
              100,
              140,
              167,
              181,
              64,
              57,
              192,
              95,
              134,
              120,
              157,
              39,
              84,
              166,
              188,
              189,
              74,
              202,
              76,
              121,
              138,
              171,
              112,
              37,
              117,
              69,
              142,
              170,
              178,
              129,
              194,
              204,
              28,
              23,
              191,
              103,
              200,
              47,
              73,
              156,
              55,
              183,
              80,
              136,
              203,
              205,
              168,
              51,
              83,
              179,
              20,
              176,
              126,
              133,
              78,
              163,
              17,
              139,
              93,
              184,
              209,
              35,
              114,
              106,
              77,
              8,
              89,
              71,
              105,
              165,
              52,
              75,
              169,
              153,
              124,
              34,
              185,
              145,
              49,
              61,
              193,
              43,
              159,
              155,
              147,
              152,
              148,
              70,
              177,
              118,
              198,
              50,
              122,
              22,
              174,
              79,
              107,
              87,
              82,
              187,
              128,
              207,
              164,
              97,
              195,
              131,
              115,
              135,
              29,
              109,
              59,
              42,
              102,
              14,
              67,
              81,
              180,
              199,
              25,
              111,
              125,
              63,
              91,
              208,
              85,
              21,
              172,
              72,
              119,
              132,
              182,
              101,
              108,
              123,
              149,
              36,
              68,
              196,
              137,
              110,
              92,
              94,
              197,
              16,
              12,
              62,
              90,
              154,
              27,
              190,
              13,
              48,
              175,
              143,
              65,
              96,
              18,
              161,
              38,
              146,
              113,
              40,
              158,
              144,
              162,
              32,
              26,
              19,
              99,
              141,
              173,
              7,
              46,
              44,
              104,
              201,
              5,
              31,
              33,
              88,
              186,
              58,
              56,
              24,
              54,
              53,
              86,
              4,
              98,
              3,
              11,
              41,
              60,
              130,
              10,
              9,
              15,
              2,
              30,
              6,
              66,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.08",
          "10 -0.49",
          "11 -0.66",
          "12 0.27",
          "13 0.27",
          "14 0.3",
          "15 0.3",
          "16 0.33",
          "17 0.71",
          "18 0.57",
          "19 0.05",
          "2 -0.57",
          "20 0.1",
          "21 -0.09",
          "22 -0.18",
          "23 -0.15",
          "24 -0.05",
          "25 -0.15",
          "26 0.18",
          "27 -0.01",
          "28 0.71",
          "29 0.81",
          "3 -0.28",
          "30 0.3",
          "31 0.3",
          "32 0.28",
          "4 -0.57",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.43",
          "6 -0.57",
          "7 -0.57",
          "8 -0.81",
          "9 -0.66"
        }
      },
      {
        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 { 112, 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 {
          "10",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "5 1 20 21 22 24 rings",
          "5 3 19 23 25 27 rings",
          "6 8 9 12 13 14 15 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 5
    }
  }
}