PC-Compounds ::= { { id { id cid 56338936 }, 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 }, element { s, f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 28, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 17, 26, 26, 26, 18, 28, 27, 29, 11, 17, 33, 17, 27, 29, 30, 46, 14, 19, 16, 20, 21, 14, 22, 26, 32, 16, 27, 34, 23, 24, 25, 35, 23, 36, 24, 37, 25, 38, 39, 40, 41, 29, 42, 43, 31, 44, 45, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 1, lbottom 27, right 16, rtop 12, rbottom 34, parity same, 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 }, conformers { { x { { -3674, 10, -4 }, { -86688, 10, -4 }, { -72752, 10, -4 }, { -73013, 10, -4 }, { 60338, 10, -4 }, { -21062, 10, -4 }, { 79728, 10, -4 }, { -2713, 10, -3 }, { -2687, 10, -3 }, { 82273, 10, -4 }, { -40804, 10, -4 }, { 20554, 10, -4 }, { -63809, 10, -4 }, { -50178, 10, -4 }, { -4024, 10, -4 }, { 6668, 10, -4 }, { -21153, 10, -4 }, { 47202, 10, -4 }, { -45059, 10, -4 }, { 28439, 10, -4 }, { 25993, 10, -4 }, { -68066, 10, -4 }, { 41764, 10, -4 }, { 39317, 10, -4 }, { -5869, 10, -3 }, { -7383, 10, -3 }, { -18015, 10, -4 }, { 65854, 10, -4 }, { 76615, 10, -4 }, { 92792, 10, -4 }, { 87281, 10, -4 }, { -47251, 10, -4 }, { -21101, 10, -4 }, { 5201, 10, -4 }, { -37856, 10, -4 }, { 24359, 10, -4 }, { 19979, 10, -4 }, { -78634, 10, -4 }, { 47643, 10, -4 }, { 43503, 10, -4 }, { -62002, 10, -4 }, { 70334, 10, -4 }, { 58344, 10, -4 }, { 97915, 10, -4 }, { 99962, 10, -4 }, { 78907, 10, -4 }, { 95358, 10, -4 }, { 80018, 10, -4 }, { 82223, 10, -4 } }, y { { -86, 10, -3 }, { -3569, 10, -4 }, { 495, 10, -3 }, { 12203, 10, -4 }, { 9558, 10, -4 }, { 32149, 10, -4 }, { -6535, 10, -4 }, { -13577, 10, -4 }, { 9947, 10, -4 }, { -17181, 10, -4 }, { -16428, 10, -4 }, { 20425, 10, -4 }, { -9569, 10, -4 }, { -6731, 10, -4 }, { 1602, 10, -3 }, { 24239, 10, -4 }, { -1425, 10, -4 }, { 13139, 10, -4 }, { -28963, 10, -4 }, { 16754, 10, -4 }, { 20451, 10, -4 }, { -22105, 10, -4 }, { 13113, 10, -4 }, { 16808, 10, -4 }, { -31801, 10, -4 }, { 796, 10, -4 }, { 20524, 10, -4 }, { 224, 10, -4 }, { -8023, 10, -4 }, { -26281, 10, -4 }, { -38254, 10, -4 }, { 2962, 10, -4 }, { -21727, 10, -4 }, { 34834, 10, -4 }, { -36605, 10, -4 }, { 16746, 10, -4 }, { 23293, 10, -4 }, { -24517, 10, -4 }, { 10579, 10, -4 }, { 16846, 10, -4 }, { -41561, 10, -4 }, { 555, 10, -3 }, { -6927, 10, -4 }, { -29498, 10, -4 }, { -20902, 10, -4 }, { -17654, 10, -4 }, { -45143, 10, -4 }, { -43687, 10, -4 }, { -35222, 10, -4 } }, z { { -207, 10, -4 }, { 399, 10, -3 }, { 18343, 10, -4 }, { -2095, 10, -4 }, { 4269, 10, -4 }, { -7628, 10, -4 }, { 13747, 10, -4 }, { -299, 10, -4 }, { -4356, 10, -4 }, { -6772, 10, -4 }, { -1144, 10, -4 }, { -1524, 10, -4 }, { 1566, 10, -4 }, { 2408, 10, -4 }, { -3166, 10, -4 }, { -3547, 10, -4 }, { -1822, 10, -4 }, { 2356, 10, -4 }, { -5543, 10, -4 }, { -12428, 10, -4 }, { 11321, 10, -4 }, { -283, 10, -3 }, { -10489, 10, -4 }, { 13262, 10, -4 }, { -6384, 10, -4 }, { 5375, 10, -4 }, { -5319, 10, -4 }, { -4773, 10, -4 }, { 1961, 10, -4 }, { -2869, 10, -4 }, { 4595, 10, -4 }, { 6319, 10, -4 }, { 333, 10, -4 }, { -5542, 10, -4 }, { -8351, 10, -4 }, { -22508, 10, -4 }, { 19924, 10, -4 }, { -3556, 10, -4 }, { -19261, 10, -4 }, { 23288, 10, -4 }, { -9809, 10, -4 }, { -13241, 10, -4 }, { -8391, 10, -4 }, { -11989, 10, -4 }, { 3421, 10, -4 }, { -16346, 10, -4 }, { 7248, 10, -4 }, { -1542, 10, -4 }, { 1382, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BA9F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771992, 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 { 45713, 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 { "10119406 146 17894634759984173939", "10209105 3 18335978666763811182", "10930396 42 14836117732649196146", "11135609 201 10592043531796502128", "12498461 61 18337388241477482034", "13248334 5 18048880990175819836", "13782708 43 18342452673549706316", "14216079 64 18410575089670358654", "14347424 109 17917710253677108232", "14420673 8 18336547218113858435", "14428016 167 18410007720264661722", "14856354 85 16009031727005404115", "15131766 46 16268530892738730872", "15183329 4 18188766279840760077", "15198563 99 16733249202002606621", "15510800 12 18130511830392887670", "16120349 21 18411420605327271409", "18603816 31 17632285822630470359", "18643901 69 18113618971554410564", "19841028 212 18411981356906283938", "20105231 36 17967257498740559419", "2026 5 18411697677841717230", "21130935 74 18198059377092065115", "21150785 3 12324236178786668137", "21267235 1 18334013882967469852", "21585481 151 18343302595874979494", "21792965 78 18338786815466624871", "23522609 53 18119841189856973893", "23569917 315 18264210391484715931", "23569943 247 18410857667942754563", "25025965 108 17771900804436604695", "255183 451 18260830423852287532", "2835820 83 18337954468966645418", "3004659 81 17750227170123349300", "3504750 166 18272645797056911567", "406291 66 18335698335171762210", "4258327 124 10807929414162702392", "439807 62 18409451371833755830", "444769 64 18335143111779493635", "445580 167 8574436404787316961", "5470011 282 17168152260815859302", "559249 180 18341333413962996783", "5718773 13 18411416233319375142", "5719381 82 18260544495099570074", "636783 107 17824251615705073754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58744, 10, -2 }, { 2998, 10, -2 }, { 387, 10, -2 }, { 104, 10, -2 }, { 2129, 10, -2 }, { 222, 10, -2 }, { -2, 10, -1 }, { 2849, 10, -2 }, { -449, 10, -2 }, { 338, 10, -2 }, { 48, 10, -2 }, { 41, 10, -2 }, { -31, 10, -2 }, { -71, 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 { 1247573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 111, 72, 116, 119, 71, 76, 63, 52, 108, 82, 121, 123, 122, 24, 91, 43, 66, 113, 14, 79, 86, 90, 70, 49, 84, 95, 102, 5, 23, 80, 103, 78, 117, 50, 75, 64, 22, 74, 83, 25, 85, 12, 67, 36, 88, 99, 81, 107, 77, 105, 19, 18, 120, 106, 89, 27, 101, 45, 96, 42, 110, 112, 41, 58, 54, 21, 109, 69, 94, 53, 57, 37, 8, 40, 98, 60, 47, 118, 59, 32, 28, 68, 61, 55, 46, 29, 115, 51, 20, 114, 9, 30, 31, 15, 38, 92, 33, 26, 104, 97, 62, 17, 100, 35, 56, 44, 39, 65, 6, 13, 73, 87, 3, 48, 11, 16, 4, 34, 7, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.24", "10 -0.73", "11 0.1", "12 0.03", "13 -0.14", "14 -0.15", "15 0.12", "16 -0.18", "17 0.64", "18 0.08", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 1.16", "27 0.77", "28 0.34", "29 0.57", "3 -0.34", "30 0.3", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "46 0.37", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.66" } }, { 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 { 92, 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 { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 9 15 17 27 rings", "6 11 13 14 19 22 25 rings", "6 12 18 20 21 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }