PC-Compounds ::= {
  {
    id {
      id cid 44142744
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        40
      },
      aid2 {
        15,
        19,
        21,
        39,
        9,
        13,
        15,
        16,
        18,
        21,
        19,
        25,
        58,
        28,
        39,
        67,
        10,
        11,
        41,
        11,
        42,
        43,
        44,
        45,
        14,
        16,
        19,
        46,
        47,
        48,
        49,
        17,
        50,
        51,
        20,
        52,
        53,
        18,
        54,
        55,
        56,
        57,
        22,
        23,
        24,
        26,
        59,
        27,
        60,
        29,
        30,
        31,
        32,
        28,
        61,
        28,
        62,
        37,
        63,
        38,
        64,
        34,
        65,
        35,
        66,
        34,
        35,
        36,
        68,
        69,
        39,
        70,
        71,
        40,
        72,
        40,
        73,
        74
      },
      order {
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 14,
        top 16,
        bottom 19,
        below 46,
        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,
          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
        },
        conformers {
          {
            x {
              { -92478, 10, -4 },
              { 38415, 10, -4 },
              { 65247, 10, -4 },
              { -34997, 10, -4 },
              { -80179, 10, -4 },
              { 64803, 10, -4 },
              { 30389, 10, -4 },
              { -39105, 10, -4 },
              { -67667, 10, -4 },
              { -54609, 10, -4 },
              { -60412, 10, -4 },
              { 52149, 10, -4 },
              { -90721, 10, -4 },
              { 50956, 10, -4 },
              { -82001, 10, -4 },
              { 64209, 10, -4 },
              { 52537, 10, -4 },
              { 65, 10, -1 },
              { 39584, 10, -4 },
              { -70981, 10, -4 },
              { 65412, 10, -4 },
              { -6565, 10, -3 },
              { -6574, 10, -3 },
              { 66175, 10, -4 },
              { 17488, 10, -4 },
              { -5508, 10, -3 },
              { -55171, 10, -4 },
              { -4984, 10, -3 },
              { 54482, 10, -4 },
              { 78602, 10, -4 },
              { 9502, 10, -4 },
              { 12755, 10, -4 },
              { -7947, 10, -4 },
              { -3215, 10, -4 },
              { 39, 10, -4 },
              { -21537, 10, -4 },
              { 55217, 10, -4 },
              { 79338, 10, -4 },
              { -32612, 10, -4 },
              { 67644, 10, -4 },
              { -67642, 10, -4 },
              { -54381, 10, -4 },
              { -45889, 10, -4 },
              { -5561, 10, -3 },
              { -64222, 10, -4 },
              { 53604, 10, -4 },
              { -88322, 10, -4 },
              { -10036, 10, -3 },
              { -9136, 10, -3 },
              { 41377, 10, -4 },
              { 58815, 10, -4 },
              { 6405, 10, -3 },
              { 73498, 10, -4 },
              { 43679, 10, -4 },
              { 53061, 10, -4 },
              { 7404, 10, -3 },
              { 65636, 10, -4 },
              { 32984, 10, -4 },
              { -69756, 10, -4 },
              { -69784, 10, -4 },
              { -5153, 10, -3 },
              { -51174, 10, -4 },
              { 44748, 10, -4 },
              { 87775, 10, -4 },
              { 13067, 10, -4 },
              { 18347, 10, -4 },
              { -35925, 10, -4 },
              { -9342, 10, -4 },
              { -3558, 10, -4 },
              { -24178, 10, -4 },
              { -21387, 10, -4 },
              { 46112, 10, -4 },
              { 89013, 10, -4 },
              { 68217, 10, -4 }
            },
            y {
              { 14401, 10, -4 },
              { -867, 10, -3 },
              { 168, 10, -4 },
              { -29995, 10, -4 },
              { 25315, 10, -4 },
              { -23, 10, -4 },
              { -27621, 10, -4 },
              { -18763, 10, -4 },
              { 26538, 10, -4 },
              { 28372, 10, -4 },
              { 39647, 10, -4 },
              { -19175, 10, -4 },
              { 34673, 10, -4 },
              { -11626, 10, -4 },
              { 15745, 10, -4 },
              { -14616, 10, -4 },
              { 3524, 10, -4 },
              { 6979, 10, -4 },
              { -17713, 10, -4 },
              { 6875, 10, -4 },
              { 604, 10, -3 },
              { -1614, 10, -4 },
              { 6858, 10, -4 },
              { 20691, 10, -4 },
              { -29497, 10, -4 },
              { -10123, 10, -4 },
              { -1651, 10, -4 },
              { -10141, 10, -4 },
              { 28276, 10, -4 },
              { 27025, 10, -4 },
              { -40059, 10, -4 },
              { -20785, 10, -4 },
              { -33196, 10, -4 },
              { -41908, 10, -4 },
              { -22634, 10, -4 },
              { -35182, 10, -4 },
              { 42195, 10, -4 },
              { 40942, 10, -4 },
              { -27797, 10, -4 },
              { 48527, 10, -4 },
              { 2052, 10, -3 },
              { 29851, 10, -4 },
              { 23338, 10, -4 },
              { 42145, 10, -4 },
              { 48181, 10, -4 },
              { -29839, 10, -4 },
              { 44544, 10, -4 },
              { 31463, 10, -4 },
              { 35133, 10, -4 },
              { -13774, 10, -4 },
              { -15227, 10, -4 },
              { -19163, 10, -4 },
              { -17841, 10, -4 },
              { 7589, 10, -4 },
              { 8234, 10, -4 },
              { 3793, 10, -4 },
              { 17807, 10, -4 },
              { -34378, 10, -4 },
              { -1915, 10, -4 },
              { 13448, 10, -4 },
              { -16432, 10, -4 },
              { -1557, 10, -4 },
              { 23438, 10, -4 },
              { 21211, 10, -4 },
              { -46919, 10, -4 },
              { -1239, 10, -3 },
              { -18072, 10, -4 },
              { -50167, 10, -4 },
              { -15775, 10, -4 },
              { -4584, 10, -3 },
              { -32474, 10, -4 },
              { 481, 10, -2 },
              { 45875, 10, -4 },
              { 59364, 10, -4 }
            },
            z {
              { 7397, 10, -4 },
              { 2391, 10, -4 },
              { 18716, 10, -4 },
              { -6165, 10, -4 },
              { -9216, 10, -4 },
              { -466, 10, -3 },
              { -9016, 10, -4 },
              { 14043, 10, -4 },
              { -16565, 10, -4 },
              { -9404, 10, -4 },
              { -1743, 10, -3 },
              { -13907, 10, -4 },
              { -13071, 10, -4 },
              { -27195, 10, -4 },
              { 936, 10, -4 },
              { -5655, 10, -4 },
              { -25615, 10, -4 },
              { -17551, 10, -4 },
              { -5815, 10, -4 },
              { 4313, 10, -4 },
              { 7908, 10, -4 },
              { -5386, 10, -4 },
              { 17239, 10, -4 },
              { 85, 10, -2 },
              { -3515, 10, -4 },
              { -2159, 10, -4 },
              { 20468, 10, -4 },
              { 10769, 10, -4 },
              { 9069, 10, -4 },
              { 8492, 10, -4 },
              { -7904, 10, -4 },
              { 6297, 10, -4 },
              { 7332, 10, -4 },
              { -248, 10, -3 },
              { 11719, 10, -4 },
              { 13142, 10, -4 },
              { 963, 10, -3 },
              { 9056, 10, -4 },
              { 5667, 10, -4 },
              { 9624, 10, -4 },
              { -25602, 10, -4 },
              { 132, 10, -3 },
              { -13403, 10, -4 },
              { -26813, 10, -4 },
              { -1196, 10, -3 },
              { -16098, 10, -4 },
              { -9029, 10, -4 },
              { -9035, 10, -4 },
              { -2398, 10, -3 },
              { -32079, 10, -4 },
              { -33961, 10, -4 },
              { 4312, 10, -4 },
              { -10518, 10, -4 },
              { -20583, 10, -4 },
              { -35493, 10, -4 },
              { -22874, 10, -4 },
              { -16307, 10, -4 },
              { -1617, 10, -3 },
              { -15446, 10, -4 },
              { 24879, 10, -4 },
              { -10183, 10, -4 },
              { 30576, 10, -4 },
              { 9068, 10, -4 },
              { 8046, 10, -4 },
              { -15546, 10, -4 },
              { 10183, 10, -4 },
              { 23682, 10, -4 },
              { -5996, 10, -4 },
              { 19345, 10, -4 },
              { 13013, 10, -4 },
              { 23771, 10, -4 },
              { 10069, 10, -4 },
              { 905, 10, -3 },
              { 1006, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "02A1909800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1237057, 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 {
                  "10055352 69 18411149039589218867",
                  "10280341 67 18408036321310673637",
                  "11297010 23 18058176024942581806",
                  "11478447 147 17917708019782404761",
                  "11621639 179 18338529595104151494",
                  "11973864 196 18263351642848136767",
                  "12539747 72 18114465659906661963",
                  "12661589 4 9655309107787306518",
                  "12888983 3 18409166623306326425",
                  "14268113 111 18334294270854004445",
                  "14512766 119 18271533086536309255",
                  "14904525 67 18411133683972943778",
                  "15152005 77 9150875167634275337",
                  "15320295 198 18341902947763646968",
                  "15455200 26 18268693047796633560",
                  "17686467 74 18333737936499899395",
                  "20691028 202 18259989275222442743",
                  "21585482 111 18339928229433877176",
                  "21792965 106 18260835920914391492",
                  "21814621 53 18115317786425357730",
                  "23516275 100 18261946350634383997",
                  "3525247 18 18340203119456356176",
                  "3918712 181 18411696582323655601",
                  "393628 179 18261104184840257253",
                  "44880568 143 17988654011827982567",
                  "6289498 60 18335979843980568032"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77978, 10, -2 },
                  { 326, 10, -1 },
                  { 698, 10, -2 },
                  { 202, 10, -2 },
                  { 2237, 10, -2 },
                  { 274, 10, -2 },
                  { 71, 10, -2 },
                  { 4283, 10, -2 },
                  { 102, 10, -2 },
                  { -311, 10, -2 },
                  { -16, 10, -2 },
                  { -86, 10, -2 },
                  { 46, 10, -2 },
                  { 836, 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 { 1677544, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4266, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              114,
              186,
              124,
              164,
              23,
              162,
              141,
              102,
              190,
              24,
              83,
              61,
              205,
              177,
              25,
              10,
              60,
              160,
              113,
              51,
              47,
              100,
              71,
              201,
              8,
              180,
              115,
              148,
              118,
              169,
              176,
              87,
              20,
              42,
              200,
              62,
              198,
              29,
              66,
              193,
              46,
              96,
              35,
              144,
              82,
              126,
              196,
              207,
              36,
              168,
              27,
              76,
              133,
              187,
              130,
              33,
              43,
              204,
              104,
              203,
              134,
              81,
              184,
              37,
              140,
              88,
              84,
              156,
              91,
              136,
              179,
              30,
              4,
              153,
              58,
              5,
              147,
              137,
              206,
              54,
              65,
              112,
              194,
              17,
              120,
              28,
              22,
              158,
              154,
              213,
              9,
              172,
              92,
              211,
              127,
              209,
              123,
              175,
              85,
              52,
              89,
              122,
              129,
              38,
              78,
              195,
              155,
              40,
              26,
              50,
              19,
              161,
              45,
              12,
              109,
              70,
              152,
              77,
              183,
              131,
              59,
              56,
              63,
              202,
              48,
              7,
              132,
              143,
              101,
              119,
              210,
              69,
              72,
              103,
              149,
              146,
              163,
              57,
              32,
              197,
              2,
              93,
              6,
              97,
              142,
              116,
              44,
              165,
              151,
              74,
              150,
              117,
              90,
              21,
              111,
              18,
              73,
              94,
              39,
              125,
              16,
              107,
              80,
              178,
              181,
              86,
              95,
              41,
              166,
              55,
              128,
              199,
              98,
              191,
              75,
              174,
              212,
              167,
              170,
              53,
              139,
              159,
              189,
              49,
              11,
              208,
              188,
              34,
              79,
              105,
              3,
              138,
              108,
              185,
              14,
              171,
              68,
              135,
              106,
              67,
              64,
              121,
              110,
              173,
              15,
              99,
              31,
              192,
              157,
              13,
              182,
              145
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "58",
          "1 -0.57",
          "10 -0.2",
          "11 -0.2",
          "12 0.06",
          "13 0.3",
          "15 0.54",
          "16 0.3",
          "18 0.3",
          "19 0.57",
          "2 -0.57",
          "20 0.09",
          "21 0.54",
          "22 -0.15",
          "23 -0.15",
          "24 0.09",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 0.12",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 0.2",
          "37 -0.15",
          "38 -0.15",
          "39 0.57",
          "4 -0.57",
          "40 -0.15",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "45 0.1",
          "5 -0.51",
          "58 0.37",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.37",
          "68 0.15",
          "69 0.15",
          "7 -0.55",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.55",
          "9 0.05"
        }
      },
      {
        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 { 138, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "1 8 donor",
          "6 20 22 23 26 27 28 rings",
          "6 24 29 30 37 38 40 rings",
          "6 25 31 32 33 34 35 rings",
          "6 6 12 14 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}