PC-Compounds ::= {
  {
    id {
      id cid 6438705
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        37,
        37,
        37,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        43,
        44,
        45,
        45,
        47,
        47,
        47
      },
      aid2 {
        13,
        17,
        14,
        18,
        16,
        57,
        23,
        37,
        26,
        62,
        29,
        33,
        30,
        69,
        36,
        38,
        72,
        44,
        47,
        42,
        73,
        46,
        74,
        14,
        15,
        48,
        16,
        49,
        19,
        20,
        50,
        51,
        18,
        22,
        24,
        21,
        52,
        23,
        53,
        26,
        28,
        25,
        54,
        26,
        27,
        55,
        27,
        29,
        56,
        30,
        31,
        32,
        58,
        59,
        35,
        60,
        36,
        61,
        34,
        39,
        36,
        38,
        40,
        41,
        63,
        64,
        65,
        43,
        42,
        66,
        44,
        67,
        45,
        68,
        43,
        70,
        46,
        46,
        71,
        75,
        76,
        77
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 15,
        bottom 14,
        below 48,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 16,
        bottom 13,
        below 49,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 28,
        ltop 21,
        lbottom 30,
        right 31,
        rtop 60,
        rbottom 35,
        parity opposite,
        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,
          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
        },
        conformers {
          {
            x {
              { -8048, 10, -4 },
              { -9246, 10, -4 },
              { 14408, 10, -4 },
              { 3443, 10, -3 },
              { 48989, 10, -4 },
              { -50099, 10, -4 },
              { 26797, 10, -4 },
              { -88872, 10, -4 },
              { -96883, 10, -4 },
              { 88921, 10, -4 },
              { -62899, 10, -4 },
              { 79976, 10, -4 },
              { 1312, 10, -4 },
              { 3232, 10, -4 },
              { 14043, 10, -4 },
              { 13291, 10, -4 },
              { -19131, 10, -4 },
              { -19748, 10, -4 },
              { 21349, 10, -4 },
              { 18474, 10, -4 },
              { 33088, 10, -4 },
              { -30093, 10, -4 },
              { 30215, 10, -4 },
              { -31482, 10, -4 },
              { -41776, 10, -4 },
              { 37522, 10, -4 },
              { -42488, 10, -4 },
              { 40526, 10, -4 },
              { -53423, 10, -4 },
              { 37075, 10, -4 },
              { 50353, 10, -4 },
              { -66002, 10, -4 },
              { -60231, 10, -4 },
              { -73698, 10, -4 },
              { 58145, 10, -4 },
              { -77265, 10, -4 },
              { 43125, 10, -4 },
              { -83598, 10, -4 },
              { -5658, 10, -3 },
              { 69939, 10, -4 },
              { 53583, 10, -4 },
              { -66438, 10, -4 },
              { -79917, 10, -4 },
              { 77333, 10, -4 },
              { 60978, 10, -4 },
              { 72852, 10, -4 },
              { 87961, 10, -4 },
              { -3025, 10, -4 },
              { 6226, 10, -4 },
              { 23233, 10, -4 },
              { 10001, 10, -4 },
              { 17864, 10, -4 },
              { 12834, 10, -4 },
              { -29398, 10, -4 },
              { -32067, 10, -4 },
              { -5134, 10, -3 },
              { 5556, 10, -4 },
              { 33526, 10, -4 },
              { 45589, 10, -4 },
              { 5293, 10, -3 },
              { -68597, 10, -4 },
              { 53027, 10, -4 },
              { 52355, 10, -4 },
              { 38138, 10, -4 },
              { 45667, 10, -4 },
              { -46088, 10, -4 },
              { 73484, 10, -4 },
              { 44345, 10, -4 },
              { 18805, 10, -4 },
              { -87611, 10, -4 },
              { 5743, 10, -3 },
              { -98224, 10, -4 },
              { -70956, 10, -4 },
              { 88088, 10, -4 },
              { 83598, 10, -4 },
              { 81956, 10, -4 },
              { 98046, 10, -4 }
            },
            y {
              { -17395, 10, -4 },
              { -34634, 10, -4 },
              { -42845, 10, -4 },
              { -36087, 10, -4 },
              { -14056, 10, -4 },
              { 9151, 10, -4 },
              { 21661, 10, -4 },
              { -1346, 10, -4 },
              { 21168, 10, -4 },
              { 30827, 10, -4 },
              { 50304, 10, -4 },
              { 45416, 10, -4 },
              { -28111, 10, -4 },
              { -30477, 10, -4 },
              { -2432, 10, -3 },
              { -4154, 10, -3 },
              { -18394, 10, -4 },
              { -2682, 10, -3 },
              { -13168, 10, -4 },
              { -31988, 10, -4 },
              { -9682, 10, -4 },
              { -10442, 10, -4 },
              { -28504, 10, -4 },
              { -27645, 10, -4 },
              { -11159, 10, -4 },
              { -17349, 10, -4 },
              { -19791, 10, -4 },
              { 2019, 10, -4 },
              { -2814, 10, -4 },
              { 1526, 10, -3 },
              { 1614, 10, -4 },
              { -6817, 10, -4 },
              { 17598, 10, -4 },
              { 14635, 10, -4 },
              { 13087, 10, -4 },
              { 1911, 10, -4 },
              { -46997, 10, -4 },
              { 23616, 10, -4 },
              { 29591, 10, -4 },
              { 16544, 10, -4 },
              { 20283, 10, -4 },
              { 38589, 10, -4 },
              { 35606, 10, -4 },
              { 27436, 10, -4 },
              { 31174, 10, -4 },
              { 34751, 10, -4 },
              { 40142, 10, -4 },
              { -37099, 10, -4 },
              { -21297, 10, -4 },
              { -39285, 10, -4 },
              { -51179, 10, -4 },
              { -7143, 10, -4 },
              { -40695, 10, -4 },
              { -3903, 10, -4 },
              { -3425, 10, -3 },
              { -20496, 10, -4 },
              { -44872, 10, -4 },
              { 1381, 10, -3 },
              { 22091, 10, -4 },
              { -7876, 10, -4 },
              { -16296, 10, -4 },
              { -6066, 10, -4 },
              { -43419, 10, -4 },
              { -54198, 10, -4 },
              { -51998, 10, -4 },
              { 31937, 10, -4 },
              { 10868, 10, -4 },
              { 17601, 10, -4 },
              { 16159, 10, -4 },
              { 42611, 10, -4 },
              { 36835, 10, -4 },
              { 12598, 10, -4 },
              { 55311, 10, -4 },
              { 46231, 10, -4 },
              { 49584, 10, -4 },
              { 35958, 10, -4 },
              { 42099, 10, -4 }
            },
            z {
              { -2616, 10, -4 },
              { 20405, 10, -4 },
              { 31697, 10, -4 },
              { -35693, 10, -4 },
              { -27721, 10, -4 },
              { -17, 10, -3 },
              { -4935, 10, -4 },
              { 663, 10, -3 },
              { -4203, 10, -4 },
              { 304, 10, -4 },
              { -20074, 10, -4 },
              { 22197, 10, -4 },
              { -489, 10, -4 },
              { 14582, 10, -4 },
              { -7738, 10, -4 },
              { 17644, 10, -4 },
              { 5342, 10, -4 },
              { 16433, 10, -4 },
              { -3638, 10, -4 },
              { -18512, 10, -4 },
              { -10317, 10, -4 },
              { 1986, 10, -4 },
              { -25189, 10, -4 },
              { 23939, 10, -4 },
              { 9574, 10, -4 },
              { -21092, 10, -4 },
              { 20509, 10, -4 },
              { -5839, 10, -4 },
              { 5998, 10, -4 },
              { -12404, 10, -4 },
              { 3569, 10, -4 },
              { 8445, 10, -4 },
              { -3936, 10, -4 },
              { -1898, 10, -4 },
              { 8431, 10, -4 },
              { 4561, 10, -4 },
              { -32732, 10, -4 },
              { -5947, 10, -4 },
              { -10055, 10, -4 },
              { 1996, 10, -4 },
              { 19379, 10, -4 },
              { -14112, 10, -4 },
              { -12062, 10, -4 },
              { 6608, 10, -4 },
              { 23993, 10, -4 },
              { 17608, 10, -4 },
              { -10456, 10, -4 },
              { -5109, 10, -4 },
              { 19827, 10, -4 },
              { 13704, 10, -4 },
              { 13621, 10, -4 },
              { 4723, 10, -4 },
              { -21766, 10, -4 },
              { -6679, 10, -4 },
              { 32548, 10, -4 },
              { 26771, 10, -4 },
              { 35176, 10, -4 },
              { -22673, 10, -4 },
              { -13066, 10, -4 },
              { 8231, 10, -4 },
              { 13011, 10, -4 },
              { -23984, 10, -4 },
              { -2806, 10, -3 },
              { -26166, 10, -4 },
              { -42117, 10, -4 },
              { -11664, 10, -4 },
              { -6577, 10, -4 },
              { 24439, 10, -4 },
              { -556, 10, -3 },
              { -15224, 10, -4 },
              { 32563, 10, -4 },
              { 127, 10, -4 },
              { -22221, 10, -4 },
              { 16892, 10, -4 },
              { -7049, 10, -4 },
              { -18595, 10, -4 },
              { -14201, 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 "00623F3100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1811798, 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 { 101585, 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 {
                  "11411753 3 18338536186935418995",
                  "11476731 99 18193552264810226957",
                  "11621639 179 18343309189451158596",
                  "11621639 183 18190182476376110322",
                  "12888983 3 18411415103105244305",
                  "15320295 198 18129103497267760872",
                  "19053607 189 18040447584943229367",
                  "19304144 158 18270680990868511095",
                  "19304671 126 18269841917593522487",
                  "21033648 29 18334302006289992702",
                  "23516275 100 18410570673828014933",
                  "23522609 53 15984006756084240347",
                  "3388396 114 17203059525160732616",
                  "3918712 181 18188763930668462841",
                  "3991529 202 12324233941651798989",
                  "4112364 45 18188196624795024602",
                  "4173938 306 18341897432641004272",
                  "42767 28 18193003608665033125",
                  "4330586 98 12535345770501206152",
                  "4403749 210 17771059686434682040",
                  "44249763 50 18411142463556750039",
                  "5372103 7 18201437008256692232",
                  "6677587 24 17988350473482765503",
                  "6697151 62 17841736022948736678",
                  "9555976 147 16443918296073406155"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 89681, 10, -2 },
                  { 2947, 10, -2 },
                  { 739, 10, -2 },
                  { 291, 10, -2 },
                  { 1984, 10, -2 },
                  { 11, 10, -1 },
                  { 65, 10, -2 },
                  { 4874, 10, -2 },
                  { 67, 10, -2 },
                  { -638, 10, -2 },
                  { 94, 10, -2 },
                  { -401, 10, -2 },
                  { -294, 10, -2 },
                  { 1164, 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 { 1993583, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 477, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              36,
              263,
              127,
              49,
              76,
              164,
              113,
              136,
              126,
              235,
              69,
              114,
              83,
              137,
              198,
              70,
              71,
              115,
              243,
              264,
              190,
              16,
              244,
              67,
              142,
              87,
              95,
              47,
              196,
              212,
              224,
              144,
              109,
              249,
              191,
              202,
              23,
              245,
              232,
              152,
              149,
              160,
              91,
              204,
              7,
              159,
              261,
              187,
              197,
              84,
              165,
              265,
              133,
              193,
              219,
              248,
              170,
              48,
              27,
              112,
              134,
              178,
              179,
              97,
              146,
              100,
              239,
              217,
              201,
              24,
              141,
              38,
              11,
              64,
              104,
              181,
              90,
              192,
              173,
              78,
              128,
              215,
              199,
              143,
              150,
              259,
              166,
              200,
              256,
              210,
              86,
              174,
              233,
              194,
              145,
              154,
              148,
              238,
              185,
              1,
              262,
              25,
              246,
              223,
              14,
              188,
              50,
              18,
              117,
              123,
              218,
              132,
              119,
              255,
              161,
              34,
              211,
              236,
              12,
              155,
              214,
              118,
              138,
              125,
              8,
              42,
              177,
              31,
              158,
              153,
              206,
              26,
              225,
              208,
              220,
              129,
              176,
              131,
              184,
              6,
              228,
              172,
              28,
              63,
              124,
              209,
              45,
              227,
              68,
              213,
              88,
              92,
              251,
              147,
              61,
              120,
              207,
              46,
              55,
              77,
              253,
              5,
              157,
              221,
              94,
              135,
              168,
              60,
              89,
              182,
              13,
              39,
              139,
              37,
              98,
              3,
              140,
              162,
              231,
              32,
              56,
              216,
              175,
              234,
              62,
              35,
              266,
              257,
              122,
              75,
              183,
              93,
              151,
              66,
              21,
              110,
              59,
              240,
              44,
              189,
              19,
              10,
              222,
              237,
              65,
              260,
              15,
              40,
              9,
              205,
              53,
              163,
              30,
              156,
              250,
              229,
              82,
              17,
              4,
              203,
              230,
              33,
              72,
              254,
              242,
              195,
              52,
              20,
              58,
              108,
              102,
              43,
              80,
              180,
              167,
              29,
              111,
              116,
              247,
              241,
              106,
              99,
              226,
              103,
              51,
              74,
              169,
              171,
              85,
              41,
              107,
              54,
              22,
              186,
              57,
              101,
              258,
              79,
              105,
              130,
              252,
              96,
              73,
              121,
              81
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "65",
          "1 -0.36",
          "10 -0.36",
          "11 -0.53",
          "12 -0.53",
          "13 0.42",
          "14 0.28",
          "15 -0.14",
          "16 0.28",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.03",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.03",
          "26 0.08",
          "27 -0.15",
          "28 -0.17",
          "29 0.05",
          "3 -0.68",
          "30 0.42",
          "31 -0.18",
          "32 -0.14",
          "33 0.08",
          "34 0.09",
          "35 0.03",
          "36 0.47",
          "37 0.28",
          "38 0.08",
          "39 -0.15",
          "4 -0.36",
          "40 -0.15",
          "41 -0.15",
          "42 0.08",
          "43 -0.15",
          "44 0.08",
          "45 -0.15",
          "46 0.08",
          "47 0.28",
          "5 -0.53",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "6 -0.16",
          "60 0.15",
          "61 0.15",
          "62 0.45",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.4",
          "7 -0.68",
          "70 0.15",
          "71 0.15",
          "72 0.45",
          "73 0.45",
          "74 0.45",
          "8 -0.57",
          "9 -0.53"
        }
      },
      {
        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 { 88, 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 {
          "20",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 11 donor",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 donor",
          "6 1 2 13 14 17 18 rings",
          "6 15 19 20 21 23 26 rings",
          "6 17 18 22 24 25 27 rings",
          "6 33 34 38 39 42 43 rings",
          "6 35 40 41 44 45 46 rings",
          "6 6 29 32 33 34 36 rings"
        }
      }
    },
    count {
      heavy-atom 47,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 96
    }
  }
}