PC-Compounds ::= {
  {
    id {
      id cid 49839464
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        38,
        38,
        39,
        39,
        40,
        41,
        41,
        41
      },
      aid2 {
        17,
        19,
        31,
        31,
        31,
        16,
        37,
        16,
        17,
        47,
        17,
        18,
        19,
        24,
        21,
        32,
        35,
        25,
        37,
        56,
        35,
        36,
        14,
        15,
        16,
        42,
        15,
        43,
        44,
        45,
        46,
        19,
        22,
        21,
        23,
        27,
        48,
        49,
        26,
        50,
        28,
        31,
        26,
        29,
        28,
        30,
        53,
        30,
        51,
        52,
        34,
        38,
        54,
        36,
        55,
        34,
        37,
        39,
        57,
        58,
        41,
        40,
        59,
        40,
        60,
        61,
        62,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 66945, 10, -4 },
              { -66378, 10, -4 },
              { -81474, 10, -4 },
              { -7697, 10, -3 },
              { 100598, 10, -4 },
              { -12664, 10, -4 },
              { 89465, 10, -4 },
              { 73246, 10, -4 },
              { 43757, 10, -4 },
              { -78327, 10, -4 },
              { -24255, 10, -4 },
              { -80012, 10, -4 },
              { 111777, 10, -4 },
              { 116567, 10, -4 },
              { 109507, 10, -4 },
              { 100087, 10, -4 },
              { 77518, 10, -4 },
              { 60638, 10, -4 },
              { 55672, 10, -4 },
              { -63508, 10, -4 },
              { -77372, 10, -4 },
              { 52448, 10, -4 },
              { -60549, 10, -4 },
              { 36325, 10, -4 },
              { -37474, 10, -4 },
              { 40019, 10, -4 },
              { -53451, 10, -4 },
              { -47532, 10, -4 },
              { 23493, 10, -4 },
              { -40434, 10, -4 },
              { -71148, 10, -4 },
              { -78302, 10, -4 },
              { -633, 10, -4 },
              { 11746, 10, -4 },
              { -79373, 10, -4 },
              { -79352, 10, -4 },
              { -12884, 10, -4 },
              { 2286, 10, -3 },
              { -1266, 10, -4 },
              { 10482, 10, -4 },
              { -79795, 10, -4 },
              { 119425, 10, -4 },
              { 111274, 10, -4 },
              { 127232, 10, -4 },
              { 115428, 10, -4 },
              { 99537, 10, -4 },
              { 90677, 10, -4 },
              { -84722, 10, -4 },
              { -81209, 10, -4 },
              { 55695, 10, -4 },
              { -55577, 10, -4 },
              { -45127, 10, -4 },
              { 33551, 10, -4 },
              { -33209, 10, -4 },
              { -77565, 10, -4 },
              { -23169, 10, -4 },
              { 12236, 10, -4 },
              { -79615, 10, -4 },
              { 31907, 10, -4 },
              { -10636, 10, -4 },
              { 9998, 10, -4 },
              { -79144, 10, -4 },
              { -71459, 10, -4 },
              { -8914, 10, -3 }
            },
            y {
              { -2705, 10, -4 },
              { -24945, 10, -4 },
              { -21765, 10, -4 },
              { -599, 10, -3 },
              { 16687, 10, -4 },
              { -376, 10, -3 },
              { 8686, 10, -4 },
              { 3838, 10, -4 },
              { -11821, 10, -4 },
              { 19505, 10, -4 },
              { -15515, 10, -4 },
              { 4086, 10, -3 },
              { 1872, 10, -3 },
              { 32932, 10, -4 },
              { 27852, 10, -4 },
              { 14636, 10, -4 },
              { 3921, 10, -4 },
              { -1873, 10, -4 },
              { -6005, 10, -4 },
              { -888, 10, -4 },
              { 445, 10, -3 },
              { -3932, 10, -4 },
              { -10473, 10, -4 },
              { -13541, 10, -4 },
              { -10593, 10, -4 },
              { -9909, 10, -4 },
              { 3847, 10, -4 },
              { -15325, 10, -4 },
              { -19771, 10, -4 },
              { -1007, 10, -4 },
              { -15674, 10, -4 },
              { 26602, 10, -4 },
              { -19058, 10, -4 },
              { -13039, 10, -4 },
              { 28487, 10, -4 },
              { 39754, 10, -4 },
              { -12042, 10, -4 },
              { -32525, 10, -4 },
              { -31812, 10, -4 },
              { -38546, 10, -4 },
              { 5174, 10, -3 },
              { 11093, 10, -4 },
              { 39996, 10, -4 },
              { 34694, 10, -4 },
              { 26182, 10, -4 },
              { 31625, 10, -4 },
              { 7672, 10, -4 },
              { 734, 10, -4 },
              { 2148, 10, -4 },
              { -964, 10, -4 },
              { 11228, 10, -4 },
              { -22795, 10, -4 },
              { -11644, 10, -4 },
              { 3115, 10, -4 },
              { 21842, 10, -4 },
              { -22131, 10, -4 },
              { -3041, 10, -4 },
              { 25467, 10, -4 },
              { -37958, 10, -4 },
              { -37067, 10, -4 },
              { -48517, 10, -4 },
              { 49159, 10, -4 },
              { 58421, 10, -4 },
              { 57209, 10, -4 }
            },
            z {
              { -15264, 10, -4 },
              { -23112, 10, -4 },
              { -7791, 10, -4 },
              { -21977, 10, -4 },
              { 11026, 10, -4 },
              { 17375, 10, -4 },
              { -8196, 10, -4 },
              { 8962, 10, -4 },
              { -5281, 10, -4 },
              { 4721, 10, -4 },
              { 699, 10, -4 },
              { 1058, 10, -3 },
              { -9433, 10, -4 },
              { -8894, 10, -4 },
              { -21122, 10, -4 },
              { -1023, 10, -4 },
              { -3478, 10, -4 },
              { 9418, 10, -4 },
              { -2901, 10, -4 },
              { 4522, 10, -4 },
              { 6067, 10, -4 },
              { 20661, 10, -4 },
              { -5171, 10, -4 },
              { 5882, 10, -4 },
              { 1993, 10, -4 },
              { 18743, 10, -4 },
              { 12948, 10, -4 },
              { -6435, 10, -4 },
              { 3532, 10, -4 },
              { 11686, 10, -4 },
              { -14318, 10, -4 },
              { -6956, 10, -4 },
              { 4633, 10, -4 },
              { 689, 10, -3 },
              { 14974, 10, -4 },
              { -3085, 10, -4 },
              { 8126, 10, -4 },
              { -2083, 10, -4 },
              { -983, 10, -4 },
              { -4338, 10, -4 },
              { -11598, 10, -4 },
              { -10491, 10, -4 },
              { -2617, 10, -4 },
              { -9598, 10, -4 },
              { -30039, 10, -4 },
              { -23037, 10, -4 },
              { -18244, 10, -4 },
              { -1106, 10, -4 },
              { 16085, 10, -4 },
              { 30581, 10, -4 },
              { 20633, 10, -4 },
              { -13961, 10, -4 },
              { 27293, 10, -4 },
              { 18584, 10, -4 },
              { -16636, 10, -4 },
              { -6938, 10, -4 },
              { 11162, 10, -4 },
              { 25354, 10, -4 },
              { -4711, 10, -4 },
              { -2568, 10, -4 },
              { -8618, 10, -4 },
              { -22215, 10, -4 },
              { -9217, 10, -4 },
              { -10005, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F87D6800000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1036184, 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 { 55913, 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 {
                  "10029044 110 18335141977523505496",
                  "10533779 47 14779541254726675464",
                  "10625338 86 17168137932050520894",
                  "11181472 205 18334575703787623922",
                  "11409948 41 14907639870248829428",
                  "11456790 92 13695587767648623830",
                  "11578821 258 18262242235315751020",
                  "11621639 179 18341894078946473840",
                  "11672396 167 8574422111626915825",
                  "11828042 75 12102975978532987205",
                  "11973864 220 18271815587831551576",
                  "12089408 11 18408601462035422730",
                  "12124843 1 17846503621424867590",
                  "12133447 93 18060418019365930880",
                  "13165054 27 18334009488699202924",
                  "13383668 254 16661484185954484094",
                  "13627175 4 11239997836998833012",
                  "13782708 43 9871453341111614171",
                  "14294032 229 18412254030735414847",
                  "150020 25 17132111350992296338",
                  "15198563 99 15697728012385347314",
                  "15247644 1 12103843484589986733",
                  "1577012 14 18412259498466341315",
                  "15781502 145 18335147470808152972",
                  "16994733 274 18335416825592233675",
                  "1818759 1 11743850175042303950",
                  "2026 5 10952052238606644732",
                  "20721686 146 18410015416671359710",
                  "20766409 102 18260266343605204997",
                  "212700 22 10809337850004061344",
                  "21585481 151 8718828682409229413",
                  "21792965 326 18411144601659296889",
                  "21792965 78 12031520882421834396",
                  "23569943 247 10807948037320259645",
                  "23576562 1 17273129327557704618",
                  "24771293 8 18333449837390836335",
                  "25025965 108 11603123699226743105",
                  "3383291 50 10665526114658881369",
                  "3525247 18 17179955239010950517",
                  "354706 132 18272929453766868775",
                  "3711267 37 18113625603258443228",
                  "3918712 181 18413106135198908512",
                  "3986486 107 17418384610454822082",
                  "4073 2 18409451346202011971",
                  "4149490 64 8142074356918703486",
                  "44389302 135 8862678889111972452",
                  "4516262 110 18341618075394302738",
                  "5080951 261 16660652873886697963",
                  "54039377 194 11599734974039497618",
                  "5937810 71 18272371937099589937",
                  "6201320 82 18341057302689094353",
                  "6673363 416 17988648540007499225"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 78416, 10, -2 },
                  { 4393, 10, -2 },
                  { 5, 10, 0 },
                  { 171, 10, -2 },
                  { 6157, 10, -2 },
                  { 502, 10, -2 },
                  { -15, 10, -2 },
                  { 5641, 10, -2 },
                  { -1251, 10, -2 },
                  { -793, 10, -2 },
                  { -16, 10, -1 },
                  { -22, 10, -2 },
                  { 11, 10, -2 },
                  { -454, 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 { 1723283, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4298, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              115,
              23,
              10,
              2,
              162,
              11,
              148,
              118,
              95,
              128,
              175,
              166,
              177,
              73,
              165,
              135,
              76,
              130,
              173,
              119,
              110,
              54,
              161,
              113,
              32,
              80,
              159,
              94,
              83,
              105,
              62,
              126,
              178,
              36,
              143,
              85,
              180,
              163,
              170,
              100,
              134,
              89,
              122,
              171,
              176,
              153,
              144,
              34,
              46,
              151,
              57,
              84,
              90,
              93,
              28,
              137,
              103,
              116,
              56,
              132,
              112,
              14,
              33,
              43,
              98,
              129,
              152,
              31,
              131,
              59,
              24,
              160,
              78,
              169,
              168,
              21,
              146,
              154,
              147,
              157,
              149,
              127,
              108,
              45,
              167,
              79,
              19,
              121,
              60,
              9,
              63,
              164,
              74,
              91,
              136,
              55,
              77,
              140,
              70,
              52,
              142,
              150,
              35,
              104,
              71,
              124,
              20,
              172,
              82,
              68,
              42,
              155,
              50,
              109,
              133,
              16,
              138,
              125,
              182,
              7,
              51,
              64,
              141,
              106,
              12,
              174,
              145,
              99,
              65,
              156,
              81,
              179,
              49,
              3,
              123,
              47,
              107,
              13,
              41,
              139,
              181,
              102,
              39,
              30,
              66,
              101,
              61,
              25,
              48,
              67,
              158,
              117,
              38,
              88,
              44,
              69,
              114,
              96,
              4,
              22,
              37,
              17,
              87,
              75,
              86,
              120,
              26,
              111,
              97,
              92,
              1,
              5,
              40,
              72,
              18,
              8,
              53,
              58,
              15,
              27,
              29
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.05",
          "11 -0.55",
          "12 -0.57",
          "13 -0.1",
          "14 -0.2",
          "15 -0.2",
          "16 0.63",
          "17 0.44",
          "18 0.23",
          "19 0.3",
          "2 -0.34",
          "20 -0.14",
          "21 0.4",
          "22 -0.15",
          "23 -0.14",
          "24 0.31",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 1.16",
          "32 -0.3",
          "33 0.09",
          "34 -0.15",
          "35 0.04",
          "36 0.05",
          "37 0.54",
          "38 -0.15",
          "39 -0.15",
          "4 -0.34",
          "40 -0.15",
          "41 0.18",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "45 0.1",
          "46 0.1",
          "47 0.37",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "7 -0.49",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 106, 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 {
          "11",
          "1 11 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "3 10 12 35 cation",
          "5 1 8 17 18 19 rings",
          "5 10 12 32 35 36 rings",
          "6 20 23 25 27 28 30 rings",
          "6 29 33 34 38 39 40 rings",
          "6 9 18 19 22 24 26 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 6
    }
  }
}