PC-Compound ::= { id { id cid 53377444 }, 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 }, element { s, o, o, 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, c, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 20, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 21, 18, 22, 18, 27, 30, 28, 31, 24, 12, 13, 18, 19, 21, 21, 24, 40, 11, 12, 32, 33, 13, 14, 34, 35, 15, 16, 36, 17, 37, 17, 19, 38, 20, 39, 41, 42, 43, 24, 25, 26, 28, 44, 27, 45, 29, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -9381, 10, -4 }, { 83233, 10, -4 }, { 76141, 10, -4 }, { -74111, 10, -4 }, { -70911, 10, -4 }, { -23463, 10, -4 }, { 61208, 10, -4 }, { -1085, 10, -4 }, { -24938, 10, -4 }, { 43564, 10, -4 }, { 38768, 10, -4 }, { 58514, 10, -4 }, { 49164, 10, -4 }, { 25817, 10, -4 }, { 46808, 10, -4 }, { 23349, 10, -4 }, { 33772, 10, -4 }, { 7366, 10, -3 }, { 10042, 10, -4 }, { 755, 10, -3 }, { -11877, 10, -4 }, { 96528, 10, -4 }, { -4489, 10, -3 }, { -30083, 10, -4 }, { -51028, 10, -4 }, { -52648, 10, -4 }, { -66541, 10, -4 }, { -64922, 10, -4 }, { -72679, 10, -4 }, { -67185, 10, -4 }, { -62377, 10, -4 }, { 38628, 10, -4 }, { 41966, 10, -4 }, { 61413, 10, -4 }, { 64718, 10, -4 }, { 17923, 10, -4 }, { 54631, 10, -4 }, { 32055, 10, -4 }, { 14416, 10, -4 }, { -31499, 10, -4 }, { 103019, 10, -4 }, { 96769, 10, -4 }, { 100138, 10, -4 }, { -4459, 10, -3 }, { -47616, 10, -4 }, { -83508, 10, -4 }, { -60823, 10, -4 }, { -61664, 10, -4 }, { -7476, 10, -3 }, { -56845, 10, -4 }, { -55777, 10, -4 }, { -68813, 10, -4 } }, y { { 30116, 10, -4 }, { -12154, 10, -4 }, { 9402, 10, -4 }, { 17666, 10, -4 }, { -29249, 10, -4 }, { -12406, 10, -4 }, { -7445, 10, -4 }, { 6783, 10, -4 }, { 10014, 10, -4 }, { -2289, 10, -3 }, { -8832, 10, -4 }, { -21606, 10, -4 }, { -232, 10, -4 }, { -4164, 10, -4 }, { 1328, 10, -3 }, { 9414, 10, -4 }, { 18068, 10, -4 }, { -2326, 10, -4 }, { 14577, 10, -4 }, { 27503, 10, -4 }, { 13938, 10, -4 }, { -8004, 10, -4 }, { -3689, 10, -4 }, { -2567, 10, -4 }, { -16089, 10, -4 }, { 7654, 10, -4 }, { 6596, 10, -4 }, { -17146, 10, -4 }, { -5804, 10, -4 }, { 30022, 10, -4 }, { -40429, 10, -4 }, { -29637, 10, -4 }, { -26452, 10, -4 }, { -27761, 10, -4 }, { -24586, 10, -4 }, { -11058, 10, -4 }, { 20212, 10, -4 }, { 28653, 10, -4 }, { 35419, 10, -4 }, { 17274, 10, -4 }, { -16794, 10, -4 }, { -3885, 10, -4 }, { -662, 10, -4 }, { -24608, 10, -4 }, { 17072, 10, -4 }, { -6628, 10, -4 }, { 29868, 10, -4 }, { 32852, 10, -4 }, { 37756, 10, -4 }, { -39332, 10, -4 }, { -42368, 10, -4 }, { -49219, 10, -4 } }, z { { -9742, 10, -4 }, { 4401, 10, -4 }, { 7021, 10, -4 }, { 6713, 10, -4 }, { -1505, 10, -4 }, { 3811, 10, -4 }, { 1011, 10, -4 }, { -2329, 10, -4 }, { -3326, 10, -4 }, { -5256, 10, -4 }, { -359, 10, -3 }, { -2133, 10, -4 }, { 12, 10, -4 }, { -5233, 10, -4 }, { 2054, 10, -4 }, { -3201, 10, -4 }, { 415, 10, -4 }, { 4368, 10, -4 }, { -482, 10, -3 }, { -8931, 10, -4 }, { -4593, 10, -4 }, { 7744, 10, -4 }, { 1359, 10, -4 }, { 688, 10, -4 }, { -41, 10, -3 }, { 3752, 10, -4 }, { 4377, 10, -4 }, { 213, 10, -4 }, { 2606, 10, -4 }, { 843, 10, -3 }, { -3907, 10, -4 }, { 1806, 10, -4 }, { -1548, 10, -3 }, { 646, 10, -3 }, { -10664, 10, -4 }, { -808, 10, -3 }, { 4894, 10, -4 }, { 2235, 10, -4 }, { -11595, 10, -4 }, { -6043, 10, -4 }, { 7373, 10, -4 }, { 17877, 10, -4 }, { 48, 10, -3 }, { -232, 10, -3 }, { 5537, 10, -4 }, { 3094, 10, -4 }, { 17345, 10, -4 }, { -598, 10, -4 }, { 10072, 10, -4 }, { -13296, 10, -4 }, { 4617, 10, -4 }, { -5013, 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 "032E79A400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062176, 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 { 45759, 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 { "100830 39 18339644435064582921", "10299344 5 18333454248422625156", "10580692 12 18411700955265111233", "10625338 86 15195570082580832323", "11050421 43 18340206405549332462", "11409948 8 18270105930161694688", "11963148 33 18334849503384041226", "11973863 73 17314224475508173873", "11991303 11 13984672489999589353", "12107183 9 18338526249097975177", "12133447 93 18271540697312797316", "12202916 173 18334012809152332402", "12643181 29 17458067079400332739", "13248334 5 17972602362308666396", "13383668 254 16844140460460842560", "13885169 127 18412545379815545465", "13947934 56 18408882958892969573", "14150022 121 17989209196491505304", "14394314 77 18335702702498978449", "15021287 119 17458635514771140165", "15064986 96 17346039940491678134", "15183329 4 17676201390537266555", "15301273 46 17489595524198593428", "15352257 5 18407760339349442151", "15361156 5 18041011656442264573", "15510800 12 17968104165110993378", "18608769 82 18409445852315704524", "20028762 73 18411983572197220630", "21130935 74 18413389860326830403", "21267235 1 18409730639286973196", "22149856 69 18272090449422658704", "23522609 53 18044125460445780229", "23559900 14 18340482396374214041", "3004659 81 17821446880592742708", "3103668 31 17750227020696878445", "3383291 50 18114186384443693827", "3504750 166 18342738555579698311", "4073 2 18188215415213387395", "4874694 18 18272647914544626479", "5080951 261 15482663625036230853", "5219985 9 17894631448527569292", "559249 180 18410857668796367375", "59682541 35 18201712977876516218", "6138700 20 18260266356753142395", "6691757 9 15697994167804354815", "9555976 147 17775018886093637833", "9831232 110 18270973349365904910", "99344 41 18413108346917525103", "9980921 7 11671794754680601195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59753, 10, -2 }, { 2811, 10, -2 }, { 352, 10, -2 }, { 82, 10, -2 }, { 1487, 10, -2 }, { 92, 10, -2 }, { 2, 10, -2 }, { 1355, 10, -2 }, { -79, 10, -1 }, { -598, 10, -2 }, { 63, 10, -2 }, { 8, 10, -2 }, { -24, 10, -2 }, { -113, 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 { 1290473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 17, 30, 28, 19, 22, 29, 23, 15, 13, 24, 3, 27, 4, 18, 7, 16, 33, 12, 32, 5, 8, 31, 1, 14, 26, 9, 20, 10, 21, 6, 34, 25, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.08", "10 0.14", "11 -0.14", "12 0.3", "13 0.12", "14 -0.15", "15 -0.15", "16 0.05", "17 -0.15", "18 0.78", "19 0.17", "2 -0.43", "20 -0.11", "21 0.44", "22 0.28", "23 0.09", "24 0.54", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.57", "30 0.28", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "7 -0.48", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 8 19 20 21 rings", "5 7 10 11 12 13 rings", "6 11 13 14 15 16 17 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 3 } }