PC-Compounds ::= { { id { id cid 69842092 }, 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 }, element { s, s, s, f, f, f, o, o, o, 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, 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, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 15, 14, 18, 16, 29, 31, 31, 31, 27, 34, 38, 62, 38, 13, 15, 12, 14, 39, 40, 13, 16, 41, 42, 17, 43, 44, 19, 20, 23, 26, 24, 45, 25, 46, 23, 27, 30, 24, 25, 31, 47, 48, 49, 28, 50, 28, 51, 32, 33, 52, 53, 54, 35, 55, 36, 56, 38, 57, 58, 37, 59, 37, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -29562, 10, -4 }, { 16346, 10, -4 }, { 9364, 10, -4 }, { -98134, 10, -4 }, { -9315, 10, -3 }, { -9479, 10, -3 }, { 6388, 10, -3 }, { 73045, 10, -4 }, { 77192, 10, -4 }, { -25241, 10, -4 }, { -2528, 10, -4 }, { -13454, 10, -4 }, { -13113, 10, -4 }, { 2854, 10, -4 }, { -34621, 10, -4 }, { -109, 10, -3 }, { -48605, 10, -4 }, { 30643, 10, -4 }, { -52559, 10, -4 }, { -58178, 10, -4 }, { 4453, 10, -3 }, { -75655, 10, -4 }, { 33379, 10, -4 }, { -66084, 10, -4 }, { -71701, 10, -4 }, { 39059, 10, -4 }, { 52945, 10, -4 }, { 50209, 10, -4 }, { 22002, 10, -4 }, { 47315, 10, -4 }, { -90117, 10, -4 }, { 21563, 10, -4 }, { 32303, 10, -4 }, { 64419, 10, -4 }, { 31425, 10, -4 }, { 42164, 10, -4 }, { 41725, 10, -4 }, { 72223, 10, -4 }, { -5925, 10, -4 }, { 5802, 10, -4 }, { 5861, 10, -4 }, { -5212, 10, -4 }, { 4727, 10, -4 }, { -4527, 10, -4 }, { -45284, 10, -4 }, { -55804, 10, -4 }, { 26943, 10, -4 }, { -6907, 10, -3 }, { -7901, 10, -3 }, { 37088, 10, -4 }, { 56715, 10, -4 }, { 38364, 10, -4 }, { 50612, 10, -4 }, { 55099, 10, -4 }, { 14008, 10, -4 }, { 32783, 10, -4 }, { 69551, 10, -4 }, { 54351, 10, -4 }, { 31107, 10, -4 }, { 50167, 10, -4 }, { 49397, 10, -4 }, { 78062, 10, -4 } }, y { { 19804, 10, -4 }, { 42633, 10, -4 }, { -7822, 10, -4 }, { 3265, 10, -4 }, { -9508, 10, -4 }, { -18008, 10, -4 }, { 7305, 10, -4 }, { -25646, 10, -4 }, { -14783, 10, -4 }, { -5668, 10, -4 }, { 23991, 10, -4 }, { 14318, 10, -4 }, { 553, 10, -4 }, { 31023, 10, -4 }, { 35, 10, -2 }, { -7928, 10, -4 }, { 821, 10, -4 }, { 31985, 10, -4 }, { -11357, 10, -4 }, { 10414, 10, -4 }, { 17292, 10, -4 }, { -4351, 10, -4 }, { 25594, 10, -4 }, { -13944, 10, -4 }, { 7828, 10, -4 }, { 30075, 10, -4 }, { 15379, 10, -4 }, { 21772, 10, -4 }, { -19624, 10, -4 }, { 10529, 10, -4 }, { -7116, 10, -4 }, { -25873, 10, -4 }, { -22584, 10, -4 }, { -3908, 10, -4 }, { -35083, 10, -4 }, { -31794, 10, -4 }, { -38043, 10, -4 }, { -15042, 10, -4 }, { 31622, 10, -4 }, { 18893, 10, -4 }, { 23714, 10, -4 }, { 36916, 10, -4 }, { -4551, 10, -4 }, { -1817, 10, -3 }, { -18977, 10, -4 }, { 19968, 10, -4 }, { 2713, 10, -3 }, { -23458, 10, -4 }, { 15403, 10, -4 }, { 34981, 10, -4 }, { 20443, 10, -4 }, { 10096, 10, -4 }, { 203, 10, -4 }, { 15961, 10, -4 }, { -24113, 10, -4 }, { -17846, 10, -4 }, { -898, 10, -4 }, { -7581, 10, -4 }, { -39943, 10, -4 }, { -3412, 10, -3 }, { -4522, 10, -3 }, { -33088, 10, -4 } }, z { { 6138, 10, -4 }, { 1651, 10, -4 }, { -6139, 10, -4 }, { -969, 10, -4 }, { -17844, 10, -4 }, { 2042, 10, -4 }, { -3008, 10, -4 }, { 7798, 10, -4 }, { -11787, 10, -4 }, { 5264, 10, -4 }, { 10535, 10, -4 }, { 8277, 10, -4 }, { 7492, 10, -4 }, { -2116, 10, -4 }, { 4386, 10, -4 }, { 8812, 10, -4 }, { 2085, 10, -4 }, { 191, 10, -4 }, { -345, 10, -3 }, { 5392, 10, -4 }, { -13034, 10, -4 }, { -2368, 10, -4 }, { -11901, 10, -4 }, { -5675, 10, -4 }, { 3166, 10, -4 }, { 11151, 10, -4 }, { -2075, 10, -4 }, { 10018, 10, -4 }, { -1604, 10, -4 }, { -26053, 10, -4 }, { -4744, 10, -4 }, { 1086, 10, -3 }, { -10529, 10, -4 }, { 5789, 10, -4 }, { 14397, 10, -4 }, { -6993, 10, -4 }, { 5471, 10, -4 }, { -627, 10, -4 }, { 17679, 10, -4 }, { 15542, 10, -4 }, { -9673, 10, -4 }, { -6625, 10, -4 }, { 17457, 10, -4 }, { 10665, 10, -4 }, { -614, 10, -3 }, { 9971, 10, -4 }, { -20535, 10, -4 }, { -9997, 10, -4 }, { 5863, 10, -4 }, { 20651, 10, -4 }, { 18618, 10, -4 }, { -32353, 10, -4 }, { -24529, 10, -4 }, { -31504, 10, -4 }, { 18397, 10, -4 }, { -203, 10, -2 }, { 1498, 10, -3 }, { 8063, 10, -4 }, { 24106, 10, -4 }, { -13957, 10, -4 }, { 822, 10, -3 }, { 3839, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429B4AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894862, 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 { 45736, 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 { "10050765 1 18339640041413207617", "11408170 132 18335416826014642325", "12522641 24 17704066326489183000", "12838863 1 18334854962613970298", "13165053 68 18268988872649022079", "13692114 37 18341327881586813562", "13811026 1 18261113002329118187", "14118638 360 18412829088808187857", "14725015 67 18336260155701252824", "15183329 4 18337113462265705841", "15264996 44 18270418109500934566", "15406563 5 18341327825392796212", "15538507 32 18408040697941286987", "15890870 6 18334581274459959046", "16067689 302 18342459231273638551", "16664035 1 18339641247734924672", "20554085 129 16081087073731165883", "21344244 246 18409731768098526569", "24893992 56 18334297590852492499", "255183 451 18199193888873014822", "335507 130 18130785651289769127", "4149490 64 18335704987880905955", "45266715 3 17676488315348182123", "513532 50 18059586758974564076", "59755656 215 18336828684369350417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74916, 10, -2 }, { 2614, 10, -2 }, { 479, 10, -2 }, { 135, 10, -2 }, { 5823, 10, -2 }, { 55, 10, -2 }, { 49, 10, -2 }, { -1243, 10, -2 }, { 591, 10, -2 }, { -902, 10, -2 }, { -85, 10, -2 }, { -134, 10, -2 }, { 4, 10, -2 }, { -157, 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 { 1571705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 82, 71, 93, 14, 4, 38, 40, 32, 67, 85, 97, 29, 84, 41, 77, 22, 11, 94, 62, 33, 90, 59, 21, 88, 95, 46, 58, 87, 60, 68, 61, 39, 24, 43, 86, 30, 28, 89, 25, 70, 26, 52, 36, 79, 45, 48, 10, 80, 12, 13, 53, 65, 34, 74, 18, 56, 23, 49, 91, 20, 16, 81, 17, 83, 2, 63, 19, 42, 78, 98, 35, 51, 6, 92, 55, 37, 76, 8, 44, 66, 5, 72, 47, 54, 73, 75, 50, 69, 15, 96, 7, 64, 27, 9, 31, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.08", "10 -0.57", "11 0.18", "12 -0.14", "13 0.05", "14 0.23", "15 0.33", "16 0.41", "17 0.05", "18 0.1", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.1", "3 -0.33", "30 0.14", "31 1.16", "32 -0.15", "33 -0.15", "34 0.34", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.66", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.5", "7 -0.36", "8 -0.65", "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 { 12, 10, 0 } }, { 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 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 38 anion", "5 1 10 12 13 15 rings", "6 17 19 20 22 24 25 rings", "6 18 21 23 26 27 28 rings", "6 29 32 33 35 36 37 rings" } } }, count { heavy-atom 38, 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 1 } } }