PC-Compounds ::= { { id { id cid 16064040 }, 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 { f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 17, 19, 15, 20, 22, 22, 26, 25, 29, 31, 15, 16, 47, 21, 48, 18, 49, 50, 18, 51, 52, 53, 54, 20, 55, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 32, 29, 33, 34, 35, 36, 37, 64, 65, 66, 40, 67, 38, 39, 68, 69, 70, 71, 72, 73, 41, 74, 75, 76, 77, 42, 78, 43, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 16, below 47, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 21, below 48, 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, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 2714, 10, -3 }, { 59708, 10, -4 }, { 60653, 10, -4 }, { 74915, 10, -4 }, { 37012, 10, -4 }, { 58211, 10, -4 }, { 43826, 10, -4 }, { -47035, 10, -4 }, { 2593, 10, -4 }, { -76235, 10, -4 }, { -48635, 10, -4 }, { -32636, 10, -4 }, { 3981, 10, -4 }, { -71477, 10, -4 }, { -5837, 10, -3 }, { -83788, 10, -4 }, { -89363, 10, -4 }, { -95424, 10, -4 }, { -66626, 10, -4 }, { -53166, 10, -4 }, { -59733, 10, -4 }, { -35354, 10, -4 }, { -25692, 10, -4 }, { -12384, 10, -4 }, { -919, 10, -3 }, { -19589, 10, -4 }, { -209, 10, -3 }, { 24124, 10, -4 }, { 9495, 10, -4 }, { 3804, 10, -4 }, { 12437, 10, -4 }, { 189, 10, -3 }, { 34568, 10, -4 }, { 24865, 10, -4 }, { 27152, 10, -4 }, { 13678, 10, -4 }, { -213, 10, -4 }, { 35501, 10, -4 }, { 43124, 10, -4 }, { 11764, 10, -4 }, { 17657, 10, -4 }, { 44992, 10, -4 }, { 52616, 10, -4 }, { 53549, 10, -4 }, { 61755, 10, -4 }, { 45993, 10, -4 }, { -69578, 10, -4 }, { -54799, 10, -4 }, { -8477, 10, -3 }, { -83854, 10, -4 }, { -95482, 10, -4 }, { -886, 10, -2 }, { -103166, 10, -4 }, { -99979, 10, -4 }, { -70256, 10, -4 }, { -6523, 10, -3 }, { -53888, 10, -4 }, { -46162, 10, -4 }, { -63285, 10, -4 }, { -66534, 10, -4 }, { -28121, 10, -4 }, { -48068, 10, -4 }, { -17806, 10, -4 }, { 5997, 10, -4 }, { 173, 10, -2 }, { 19705, 10, -4 }, { -2701, 10, -4 }, { 2514, 10, -3 }, { 16309, 10, -4 }, { 33902, 10, -4 }, { 25357, 10, -4 }, { 37569, 10, -4 }, { 20771, 10, -4 }, { 18367, 10, -4 }, { 5378, 10, -4 }, { 1802, 10, -4 }, { -10831, 10, -4 }, { 28724, 10, -4 }, { 42691, 10, -4 }, { 14842, 10, -4 }, { 60943, 10, -4 } }, y { { -42404, 10, -4 }, { 15939, 10, -4 }, { -5673, 10, -4 }, { 6613, 10, -4 }, { -11938, 10, -4 }, { -14031, 10, -4 }, { -26167, 10, -4 }, { -342, 10, -3 }, { 2523, 10, -3 }, { -6178, 10, -4 }, { -1566, 10, -4 }, { 15791, 10, -4 }, { 14761, 10, -4 }, { 6673, 10, -4 }, { 506, 10, -3 }, { 11536, 10, -4 }, { -3369, 10, -4 }, { 672, 10, -3 }, { -1181, 10, -3 }, { -13979, 10, -4 }, { -2858, 10, -4 }, { 2553, 10, -4 }, { -7322, 10, -4 }, { -3355, 10, -4 }, { 10173, 10, -4 }, { 19264, 10, -4 }, { -13508, 10, -4 }, { 27965, 10, -4 }, { 2255, 10, -3 }, { -19063, 10, -4 }, { 11614, 10, -4 }, { -17713, 10, -4 }, { 16786, 10, -4 }, { 39074, 10, -4 }, { 35047, 10, -4 }, { -28824, 10, -4 }, { -14816, 10, -4 }, { 7025, 10, -4 }, { 16382, 10, -4 }, { -27475, 10, -4 }, { -33031, 10, -4 }, { -3139, 10, -4 }, { 622, 10, -3 }, { -3541, 10, -4 }, { 5783, 10, -4 }, { -13577, 10, -4 }, { 13586, 10, -4 }, { 15122, 10, -4 }, { 7065, 10, -4 }, { 22416, 10, -4 }, { -12409, 10, -4 }, { 1169, 10, -4 }, { 2114, 10, -4 }, { 15073, 10, -4 }, { -21435, 10, -4 }, { -518, 10, -3 }, { -22046, 10, -4 }, { -17275, 10, -4 }, { -13076, 10, -4 }, { 2139, 10, -4 }, { -17906, 10, -4 }, { -8435, 10, -4 }, { 29975, 10, -4 }, { 8064, 10, -4 }, { 20348, 10, -4 }, { 3912, 10, -4 }, { -13646, 10, -4 }, { 36022, 10, -4 }, { 45877, 10, -4 }, { 45147, 10, -4 }, { 28653, 10, -4 }, { 38459, 10, -4 }, { 43879, 10, -4 }, { -33275, 10, -4 }, { -20252, 10, -4 }, { -4172, 10, -4 }, { -16826, 10, -4 }, { 715, 10, -3 }, { 23875, 10, -4 }, { -30777, 10, -4 }, { -11469, 10, -4 } }, z { { 9847, 10, -4 }, { 28841, 10, -4 }, { 27294, 10, -4 }, { 16406, 10, -4 }, { -33531, 10, -4 }, { -2946, 10, -3 }, { -18568, 10, -4 }, { -25943, 10, -4 }, { -15614, 10, -4 }, { 6456, 10, -4 }, { 2292, 10, -4 }, { 2623, 10, -4 }, { 5096, 10, -4 }, { 1211, 10, -4 }, { -6709, 10, -4 }, { -6276, 10, -4 }, { 12187, 10, -4 }, { 2427, 10, -4 }, { 15878, 10, -4 }, { 883, 10, -3 }, { -19763, 10, -4 }, { 3006, 10, -4 }, { 4067, 10, -4 }, { 4782, 10, -4 }, { 4419, 10, -4 }, { 3341, 10, -4 }, { 59, 10, -2 }, { -5126, 10, -4 }, { -5678, 10, -4 }, { -5457, 10, -4 }, { 17015, 10, -4 }, { 18589, 10, -4 }, { -3933, 10, -4 }, { 5622, 10, -4 }, { -18642, 10, -4 }, { -4124, 10, -4 }, { -19219, 10, -4 }, { -13854, 10, -4 }, { 7075, 10, -4 }, { 19922, 10, -4 }, { 8566, 10, -4 }, { -12765, 10, -4 }, { 8163, 10, -4 }, { -1757, 10, -4 }, { 19937, 10, -4 }, { -23371, 10, -4 }, { 9577, 10, -4 }, { -9265, 10, -4 }, { -16217, 10, -4 }, { -7471, 10, -4 }, { 12962, 10, -4 }, { 22148, 10, -4 }, { -3807, 10, -4 }, { 7854, 10, -4 }, { 19661, 10, -4 }, { 24519, 10, -4 }, { 1438, 10, -4 }, { 166, 10, -2 }, { -18126, 10, -4 }, { -26713, 10, -4 }, { 4015, 10, -4 }, { -34209, 10, -4 }, { 3111, 10, -4 }, { 25116, 10, -4 }, { 21047, 10, -4 }, { 14432, 10, -4 }, { 2757, 10, -3 }, { 16037, 10, -4 }, { 4637, 10, -4 }, { 4187, 10, -4 }, { -2736, 10, -3 }, { -19138, 10, -4 }, { -1995, 10, -3 }, { -12857, 10, -4 }, { -26918, 10, -4 }, { -2076, 10, -3 }, { -20969, 10, -4 }, { -22344, 10, -4 }, { 14894, 10, -4 }, { 29798, 10, -4 }, { -906, 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 "00F51E2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169124, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55904, 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 { "10675989 125 18270963569245843024", "11135926 11 18337096939731713895", "11204353 107 18263375814587611507", "11578080 2 17168976773855568663", "11719270 70 18335138708984471067", "12156800 1 12691272647275227638", "12522641 24 16845291614342465946", "12522641 33 17989486355468323852", "1361 2 18131920351489493766", "13782708 43 17459191940468070579", "13811026 1 18342178838586403797", "14725015 67 18334573538681014448", "15001296 14 18272645788203200615", "15183329 4 18114188531621041461", "15328829 1 18059860541643845857", "15840311 113 17418379082014286485", "16664035 1 18408318896100576264", "19315958 150 18270392910949349416", "21781051 124 17749967646982828539", "21792938 703 17774715480755912367", "24893992 56 18041283244878870683", "3178227 256 18261106400257651793", "4093350 32 17704073971494091167", "44426699 60 16660371397870197618", "5109719 28 18335431209147479433", "513532 50 18271808974345896430", "57527358 35 16557922096013783976", "57527452 28 17749382651732020448", "59755656 215 18333455339803176181", "6679774 75 17823122566373230826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86408, 10, -2 }, { 2162, 10, -2 }, { 365, 10, -2 }, { 247, 10, -2 }, { 4219, 10, -2 }, { 31, 10, -2 }, { -95, 10, -2 }, { -207, 10, -2 }, { 343, 10, -2 }, { -474, 10, -2 }, { 7, 10, -2 }, { -411, 10, -2 }, { 74, 10, -2 }, { 175, 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 { 1880024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4752, 10, -1 } } } } }, 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 { 1, 26, 24, 36, 51, 32, 46, 18, 35, 14, 50, 34, 44, 4, 25, 15, 28, 37, 3, 29, 19, 43, 13, 47, 39, 22, 49, 38, 17, 2, 10, 40, 31, 9, 21, 5, 27, 7, 16, 45, 30, 48, 6, 33, 23, 20, 8, 41, 42, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.37", "17 0.27", "19 0.27", "2 -0.34", "20 0.37", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.15", "33 -0.14", "36 -0.15", "37 0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.15", "62 0.4", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "78 0.15", "79 0.15", "8 -0.68", "80 0.15", "81 0.15", "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 { 104, 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 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 22 cation", "3 28 34 35 hydrophobe", "5 10 14 16 17 18 rings", "6 10 11 14 15 19 20 rings", "6 12 22 23 24 25 26 rings", "6 27 30 32 36 40 41 rings", "6 33 38 39 42 43 44 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }