PC-Compounds ::= {
  {
    id {
      id cid 73170
    },
    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,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      element {
        o,
        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,
        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,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        20,
        81,
        3,
        5,
        7,
        17,
        4,
        14,
        32,
        6,
        15,
        21,
        8,
        13,
        22,
        10,
        12,
        33,
        10,
        34,
        35,
        9,
        18,
        11,
        19,
        36,
        37,
        38,
        16,
        24,
        27,
        20,
        28,
        29,
        16,
        39,
        40,
        18,
        41,
        42,
        23,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        25,
        30,
        51,
        23,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        26,
        61,
        62,
        26,
        31,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        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,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 7,
        bottom 5,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 14,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 15,
        bottom 6,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 8,
        bottom 13,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 10,
        bottom 12,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 19,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 16,
        bottom 24,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 9,
        top 30,
        bottom 25,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 1,
        top 23,
        bottom 12,
        below 52,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 19,
        top 26,
        bottom 31,
        below 63,
        parity clockwise,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { -6756, 10, -3 },
              { -4491, 10, -4 },
              { -11493, 10, -4 },
              { -27291, 10, -4 },
              { 10636, 10, -4 },
              { -33675, 10, -4 },
              { -12852, 10, -4 },
              { 18087, 10, -4 },
              { 3349, 10, -3 },
              { -27901, 10, -4 },
              { 39583, 10, -4 },
              { -49331, 10, -4 },
              { 18473, 10, -4 },
              { -3559, 10, -4 },
              { -32447, 10, -4 },
              { 33707, 10, -4 },
              { -3757, 10, -4 },
              { 11341, 10, -4 },
              { 39533, 10, -4 },
              { -53389, 10, -4 },
              { -31303, 10, -4 },
              { 10214, 10, -4 },
              { -47623, 10, -4 },
              { 5502, 10, -3 },
              { 55052, 10, -4 },
              { 60331, 10, -4 },
              { 36448, 10, -4 },
              { -57117, 10, -4 },
              { -53599, 10, -4 },
              { 34028, 10, -4 },
              { 61442, 10, -4 },
              { -10407, 10, -4 },
              { -29922, 10, -4 },
              { -9102, 10, -4 },
              { -11837, 10, -4 },
              { 36576, 10, -4 },
              { -32473, 10, -4 },
              { -29986, 10, -4 },
              { 14998, 10, -4 },
              { 16448, 10, -4 },
              { -612, 10, -3 },
              { -6148, 10, -4 },
              { -28067, 10, -4 },
              { -291, 10, -2 },
              { 38098, 10, -4 },
              { 364, 10, -2 },
              { -311, 10, -4 },
              { 2865, 10, -4 },
              { -13463, 10, -4 },
              { 1692, 10, -3 },
              { 36713, 10, -4 },
              { -49902, 10, -4 },
              { -32887, 10, -4 },
              { -23942, 10, -4 },
              { -40584, 10, -4 },
              { 2012, 10, -3 },
              { 4393, 10, -4 },
              { 6229, 10, -4 },
              { -52525, 10, -4 },
              { -50194, 10, -4 },
              { 59001, 10, -4 },
              { 59189, 10, -4 },
              { 58308, 10, -4 },
              { 71292, 10, -4 },
              { 5768, 10, -3 },
              { 40345, 10, -4 },
              { 41079, 10, -4 },
              { 25763, 10, -4 },
              { -53456, 10, -4 },
              { -56662, 10, -4 },
              { -67761, 10, -4 },
              { -47765, 10, -4 },
              { -52377, 10, -4 },
              { -64168, 10, -4 },
              { 23143, 10, -4 },
              { 3671, 10, -3 },
              { 37855, 10, -4 },
              { 72322, 10, -4 },
              { 57623, 10, -4 },
              { 59556, 10, -4 },
              { -69443, 10, -4 }
            },
            y {
              { -14058, 10, -4 },
              { 976, 10, -3 },
              { -3866, 10, -4 },
              { -3602, 10, -4 },
              { 6414, 10, -4 },
              { 3657, 10, -4 },
              { 17343, 10, -4 },
              { -2662, 10, -4 },
              { -3186, 10, -4 },
              { 17886, 10, -4 },
              { 11106, 10, -4 },
              { 2614, 10, -4 },
              { 19627, 10, -4 },
              { -11267, 10, -4 },
              { -18311, 10, -4 },
              { 18152, 10, -4 },
              { 19039, 10, -4 },
              { -10214, 10, -4 },
              { -13469, 10, -4 },
              { -12413, 10, -4 },
              { 287, 10, -3 },
              { -1412, 10, -4 },
              { -19638, 10, -4 },
              { 10576, 10, -4 },
              { -13387, 10, -4 },
              { 746, 10, -4 },
              { 19378, 10, -4 },
              { 11179, 10, -4 },
              { 7755, 10, -4 },
              { -27645, 10, -4 },
              { -22971, 10, -4 },
              { -10145, 10, -4 },
              { -1887, 10, -4 },
              { 27583, 10, -4 },
              { 12657, 10, -4 },
              { -6907, 10, -4 },
              { 23027, 10, -4 },
              { 24147, 10, -4 },
              { 24076, 10, -4 },
              { 27205, 10, -4 },
              { -7643, 10, -4 },
              { -21916, 10, -4 },
              { -23842, 10, -4 },
              { -23413, 10, -4 },
              { 28164, 10, -4 },
              { 128, 10, -2 },
              { 29107, 10, -4 },
              { 15168, 10, -4 },
              { 20625, 10, -4 },
              { -16356, 10, -4 },
              { -106, 10, -2 },
              { -1756, 10, -3 },
              { 1364, 10, -3 },
              { 1182, 10, -4 },
              { -124, 10, -3 },
              { -2443, 10, -4 },
              { 3688, 10, -4 },
              { -11542, 10, -4 },
              { -16202, 10, -4 },
              { -30298, 10, -4 },
              { 20564, 10, -4 },
              { 7755, 10, -4 },
              { -16511, 10, -4 },
              { 774, 10, -4 },
              { 4012, 10, -4 },
              { 29582, 10, -4 },
              { 14851, 10, -4 },
              { 20124, 10, -4 },
              { 21492, 10, -4 },
              { 7196, 10, -4 },
              { 11669, 10, -4 },
              { 2951, 10, -4 },
              { 18588, 10, -4 },
              { 5606, 10, -4 },
              { -27967, 10, -4 },
              { -31347, 10, -4 },
              { -34719, 10, -4 },
              { -21705, 10, -4 },
              { -21196, 10, -4 },
              { -33421, 10, -4 },
              { -23597, 10, -4 }
            },
            z {
              { 5429, 10, -4 },
              { -1012, 10, -4 },
              { -4704, 10, -4 },
              { -6988, 10, -4 },
              { 4458, 10, -4 },
              { 5429, 10, -4 },
              { 9678, 10, -4 },
              { -56, 10, -2 },
              { -5719, 10, -4 },
              { 6936, 10, -4 },
              { -4535, 10, -4 },
              { 6833, 10, -4 },
              { 7231, 10, -4 },
              { -15712, 10, -4 },
              { -715, 10, -3 },
              { 7916, 10, -4 },
              { -13534, 10, -4 },
              { -145, 10, -2 },
              { 4521, 10, -4 },
              { 5921, 10, -4 },
              { -20493, 10, -4 },
              { 17943, 10, -4 },
              { -6211, 10, -4 },
              { -3587, 10, -4 },
              { 4081, 10, -4 },
              { 6706, 10, -4 },
              { -17285, 10, -4 },
              { -3349, 10, -4 },
              { 20878, 10, -4 },
              { 2214, 10, -4 },
              { 14205, 10, -4 },
              { 4245, 10, -4 },
              { 142, 10, -2 },
              { 10875, 10, -4 },
              { 19487, 10, -4 },
              { -15623, 10, -4 },
              { 15446, 10, -4 },
              { -1774, 10, -4 },
              { 16648, 10, -4 },
              { -346, 10, -4 },
              { -25694, 10, -4 },
              { -15492, 10, -4 },
              { 1265, 10, -4 },
              { -16265, 10, -4 },
              { 8934, 10, -4 },
              { 17082, 10, -4 },
              { -10996, 10, -4 },
              { -21315, 10, -4 },
              { -18174, 10, -4 },
              { -2154, 10, -3 },
              { 14678, 10, -4 },
              { 14974, 10, -4 },
              { -19799, 10, -4 },
              { -28366, 10, -4 },
              { -24529, 10, -4 },
              { 22402, 10, -4 },
              { 25639, 10, -4 },
              { 1684, 10, -3 },
              { -15383, 10, -4 },
              { -5593, 10, -4 },
              { -1376, 10, -4 },
              { -13354, 10, -4 },
              { -5936, 10, -4 },
              { 6219, 10, -4 },
              { 16831, 10, -4 },
              { -1637, 10, -3 },
              { -26132, 10, -4 },
              { -19397, 10, -4 },
              { -3577, 10, -4 },
              { -13486, 10, -4 },
              { -75, 10, -3 },
              { 2881, 10, -3 },
              { 21846, 10, -4 },
              { 22839, 10, -4 },
              { 3207, 10, -4 },
              { -7736, 10, -4 },
              { 9626, 10, -4 },
              { 14439, 10, -4 },
              { 24315, 10, -4 },
              { 11581, 10, -4 },
              { 5595, 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 "00011DD200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1390246, 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 { 40679, 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 17489583480893712210",
                  "10675989 125 16615336170576091529",
                  "11578080 2 15287355247525920957",
                  "11646440 116 15913334614714646787",
                  "12107183 9 17836370341251931882",
                  "12166972 35 18040156231916414244",
                  "12236239 1 18407761438723958808",
                  "12422481 6 18131074779301575966",
                  "12596602 18 18334575741455574162",
                  "12616971 3 18261112984531875508",
                  "12633257 1 18060422395800260217",
                  "12788726 201 17417823815763003176",
                  "13140716 1 17845362430949154550",
                  "13224815 77 18273496783932206565",
                  "13533116 47 18113901559544621266",
                  "13583140 156 18263351525749798253",
                  "13782708 43 17095239203117353498",
                  "14068700 675 16771517803350449767",
                  "14251764 18 18202566194203860523",
                  "14341114 176 18341615901681544654",
                  "14341114 328 18344150288784230086",
                  "14790565 3 17846225517449111417",
                  "14849402 71 18269832181335868128",
                  "14856354 85 18271252724135113031",
                  "15131766 46 17898865800913659317",
                  "15142383 8 18337668620541427020",
                  "15183329 4 18273497879133127068",
                  "15238133 3 17203334372876213465",
                  "15250474 111 18272362118150834415",
                  "15685185 35 17758123971037595164",
                  "15788980 27 17967532371856500989",
                  "15799311 1 18335151924198264707",
                  "1601671 61 17560808731433359612",
                  "17349148 13 18113340821030086156",
                  "17492 89 18194118517608783666",
                  "17844677 252 17967534562479895261",
                  "17857418 61 18412542106691399562",
                  "1813 80 18114473296294502285",
                  "18222031 100 14345796058644958166",
                  "19377110 9 18413672417867193906",
                  "20511986 3 18341320150185984943",
                  "21033648 29 17821994428656557125",
                  "21267235 1 18342178835336194830",
                  "22393880 68 17241031129002793191",
                  "23522609 53 18195557915077867265",
                  "23559900 14 18342729745705157361",
                  "23569914 152 15943389601962695311",
                  "23569943 247 16662035933778363706",
                  "2838139 119 10952052255712726026",
                  "3004659 81 18341057358855030326",
                  "3411729 13 16987422313269874608",
                  "34797466 226 16153710972002152732",
                  "350125 39 18343580746388377240",
                  "3633792 109 18114168732460006727",
                  "3680242 22 18272378529199246954",
                  "392239 28 18412270527699394075",
                  "4073 2 18190745425733627866",
                  "4340502 62 18260547844678064978",
                  "439807 62 18335984250928229987",
                  "460360 51 18197225745372790437",
                  "46194498 28 17240482546332234076",
                  "465052 167 18412830196213170990",
                  "5104073 3 18131349747413448243",
                  "513202 73 17968658216345577997",
                  "6086070 43 17560218298559620285",
                  "7495541 125 18342457062521064304"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6321, 10, -1 },
                  { 1505, 10, -2 },
                  { 244, 10, -2 },
                  { 162, 10, -2 },
                  { 257, 10, -2 },
                  { 48, 10, -2 },
                  { -11, 10, -2 },
                  { 472, 10, -2 },
                  { 431, 10, -2 },
                  { -133, 10, -2 },
                  { 9, 10, -2 },
                  { 46, 10, -2 },
                  { -18, 10, -2 },
                  { -155, 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 { 1330838, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3524, 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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.68",
          "14 0.14",
          "18 -0.29",
          "20 0.28",
          "5 0.14",
          "50 0.15",
          "8 -0.28",
          "81 0.4",
          "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 { 26, 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 1 donor",
          "3 12 28 29 hydrophobe",
          "6 2 3 4 6 7 10 rings",
          "6 2 3 5 8 14 18 rings",
          "6 4 6 12 15 20 23 rings",
          "6 5 8 9 11 13 16 rings",
          "6 9 11 19 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}