PC-Compounds ::= { { id { id cid 46367586 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 11, 20, 21, 34, 35, 9, 11, 13, 10, 14, 15, 21, 42, 20, 29, 54, 14, 16, 11, 12, 15, 19, 20, 36, 37, 18, 22, 23, 38, 21, 27, 28, 39, 24, 40, 25, 41, 26, 43, 24, 44, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 30, 31, 32, 55, 33, 56, 34, 57, 34, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 8397, 10, -4 }, { -25139, 10, -4 }, { 70484, 10, -4 }, { -89967, 10, -4 }, { -1984, 10, -4 }, { 20346, 10, -4 }, { 4726, 10, -3 }, { -3729, 10, -3 }, { -853, 10, -4 }, { 19374, 10, -4 }, { 7982, 10, -4 }, { 29853, 10, -4 }, { -13506, 10, -4 }, { 10432, 10, -4 }, { 43253, 10, -4 }, { -1052, 10, -3 }, { 60359, 10, -4 }, { 11925, 10, -4 }, { 26081, 10, -4 }, { -25821, 10, -4 }, { 60192, 10, -4 }, { 52883, 10, -4 }, { -8933, 10, -4 }, { 23, 10, -2 }, { 35711, 10, -4 }, { 49112, 10, -4 }, { 62111, 10, -4 }, { 71413, 10, -4 }, { -50683, 10, -4 }, { -61046, 10, -4 }, { -5352, 10, -3 }, { -74245, 10, -4 }, { -6672, 10, -3 }, { -77082, 10, -4 }, { -9216, 10, -3 }, { -14871, 10, -4 }, { -11758, 10, -4 }, { -19433, 10, -4 }, { 50777, 10, -4 }, { 20661, 10, -4 }, { 1569, 10, -3 }, { 39829, 10, -4 }, { 63446, 10, -4 }, { -16473, 10, -4 }, { 3562, 10, -4 }, { 32778, 10, -4 }, { 566, 10, -2 }, { 7155, 10, -3 }, { 54018, 10, -4 }, { 62038, 10, -4 }, { 81343, 10, -4 }, { 71035, 10, -4 }, { 70339, 10, -4 }, { -36142, 10, -4 }, { -58973, 10, -4 }, { -46042, 10, -4 }, { -82277, 10, -4 }, { -6823, 10, -3 }, { -89042, 10, -4 }, { -87482, 10, -4 }, { -102955, 10, -4 } }, y { { 17625, 10, -4 }, { 10161, 10, -4 }, { 2817, 10, -4 }, { 3988, 10, -4 }, { -1872, 10, -4 }, { -4782, 10, -4 }, { 602, 10, -4 }, { -1605, 10, -4 }, { -13402, 10, -4 }, { 5845, 10, -4 }, { 7854, 10, -4 }, { 16237, 10, -4 }, { -4, 10, -2 }, { -14622, 10, -4 }, { 13397, 10, -4 }, { -23588, 10, -4 }, { -18681, 10, -4 }, { -25957, 10, -4 }, { 29088, 10, -4 }, { 3469, 10, -4 }, { -387, 10, -3 }, { 23408, 10, -4 }, { -34827, 10, -4 }, { -36024, 10, -4 }, { 39099, 10, -4 }, { 36259, 10, -4 }, { -27367, 10, -4 }, { -216, 10, -2 }, { -187, 10, -4 }, { -5974, 10, -4 }, { 7, 10, -1 }, { -4572, 10, -4 }, { 8402, 10, -4 }, { 2616, 10, -4 }, { 11462, 10, -4 }, { -9575, 10, -4 }, { 7658, 10, -4 }, { -23208, 10, -4 }, { -21186, 10, -4 }, { -26968, 10, -4 }, { 31445, 10, -4 }, { -6304, 10, -4 }, { 22084, 10, -4 }, { -42645, 10, -4 }, { -44755, 10, -4 }, { 49102, 10, -4 }, { 44065, 10, -4 }, { -25136, 10, -4 }, { -25578, 10, -4 }, { -38002, 10, -4 }, { -19733, 10, -4 }, { -3204, 10, -3 }, { -15223, 10, -4 }, { -6952, 10, -4 }, { -116, 10, -2 }, { 11753, 10, -4 }, { -9099, 10, -4 }, { 14109, 10, -4 }, { 21898, 10, -4 }, { 666, 10, -3 }, { 11536, 10, -4 } }, z { { 13998, 10, -4 }, { -2899, 10, -4 }, { 4959, 10, -4 }, { -3679, 10, -4 }, { 6523, 10, -4 }, { -10488, 10, -4 }, { 2161, 10, -4 }, { 13405, 10, -4 }, { -1717, 10, -4 }, { -3159, 10, -4 }, { 6616, 10, -4 }, { -4415, 10, -4 }, { 15344, 10, -4 }, { -99, 10, -2 }, { -1788, 10, -4 }, { -182, 10, -3 }, { 9158, 10, -4 }, { -18017, 10, -4 }, { -8312, 10, -4 }, { 7359, 10, -4 }, { 525, 10, -3 }, { -3057, 10, -4 }, { -9947, 10, -4 }, { -18043, 10, -4 }, { -9582, 10, -4 }, { -6954, 10, -4 }, { -3286, 10, -4 }, { 19284, 10, -4 }, { 9057, 10, -4 }, { 16386, 10, -4 }, { -2555, 10, -4 }, { 12102, 10, -4 }, { -6839, 10, -4 }, { 489, 10, -4 }, { -15635, 10, -4 }, { 21166, 10, -4 }, { 22566, 10, -4 }, { 4353, 10, -4 }, { 13882, 10, -4 }, { -2442, 10, -3 }, { -10463, 10, -4 }, { 2851, 10, -4 }, { -1236, 10, -4 }, { -9922, 10, -4 }, { -24372, 10, -4 }, { -12632, 10, -4 }, { -7953, 10, -4 }, { -8381, 10, -4 }, { -10449, 10, -4 }, { -686, 10, -4 }, { 15048, 10, -4 }, { 22563, 10, -4 }, { 28126, 10, -4 }, { 21987, 10, -4 }, { 25453, 10, -4 }, { -8746, 10, -4 }, { 17853, 10, -4 }, { -1594, 10, -3 }, { -14485, 10, -4 }, { -24297, 10, -4 }, { -17465, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123765, 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 { 60927, 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 { "11135926 11 18131638877114130123", "11621639 307 17472422526451695052", "11719270 70 18273497857837943919", "11991303 11 18339923848171895167", "12107183 9 18410853266159834274", "12128747 34 17168137880431733472", "13540713 5 18125433353445425214", "13692114 37 17203036465313015055", "13911987 19 18129116669816432097", "13968360 50 18272090478954939615", "14117953 113 18272097089246633996", "15131766 46 17753901824305190700", "15475509 8 14057005983988577074", "15849732 13 18410572868935078266", "16728300 4 17971177141956537890", "19301679 30 18045210545942761314", "19319366 153 18060703875336144087", "20721686 124 18335699412765805579", "21781055 127 17273721822364276258", "21814621 53 17531536480912634553", "22149856 69 17273725133763605907", "23569917 315 18059867150708036582", "249057 3 18340773727989586948", "6086070 43 17417252181237678362", "6371009 1 18201723941978846929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67688, 10, -2 }, { 232, 10, -1 }, { 399, 10, -2 }, { 155, 10, -2 }, { 3792, 10, -2 }, { 15, 10, -2 }, { -1, 10, -1 }, { 415, 10, -2 }, { -295, 10, -2 }, { -791, 10, -2 }, { 216, 10, -2 }, { 5, 10, -1 }, { -75, 10, -2 }, { -96, 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 { 1467536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 33, 71, 72, 103, 61, 41, 27, 60, 82, 5, 14, 93, 106, 90, 78, 46, 18, 65, 96, 45, 58, 101, 43, 31, 70, 29, 97, 56, 21, 94, 74, 63, 17, 22, 68, 98, 34, 84, 13, 11, 39, 69, 81, 83, 73, 100, 9, 48, 36, 50, 54, 66, 75, 53, 24, 3, 99, 26, 6, 37, 59, 10, 55, 105, 2, 91, 38, 30, 88, 49, 44, 52, 77, 80, 25, 57, 62, 8, 95, 64, 51, 35, 47, 85, 87, 79, 23, 19, 76, 20, 42, 4, 92, 67, 86, 102, 104, 28, 12, 32, 16, 7, 89, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.36", "11 0.63", "12 0.09", "13 0.36", "14 0.18", "15 0.12", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "38 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.63", "7 -0.55", "8 -0.55", "9 0.12" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 17 27 28 hydrophobe", "6 12 15 19 22 25 26 rings", "6 29 30 31 32 33 34 rings", "6 5 6 9 10 11 14 rings", "6 9 14 16 18 23 24 rings" } } }, count { heavy-atom 35, 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 10 } } }