PC-Compound ::= { id { id cid 9841060 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 14, 7, 9, 10, 14, 16, 20, 9, 12, 26, 8, 12, 11, 15, 14, 16, 27, 13, 28, 29, 17, 18, 19, 30, 31, 21, 22, 19, 32, 33, 34, 35, 23, 26, 24, 36, 25, 37, 25, 38, 39 }, order { single, double, single, single, single, single, single, single, double, single, triple, single, double, double, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 35469, 10, -4 }, { -58205, 10, -4 }, { -24962, 10, -4 }, { -46914, 10, -4 }, { -34687, 10, -4 }, { 22353, 10, -4 }, { -15693, 10, -4 }, { -2429, 10, -4 }, { -36217, 10, -4 }, { -24476, 10, -4 }, { 8198, 10, -4 }, { -21913, 10, -4 }, { 21015, 10, -4 }, { -48117, 10, -4 }, { -245, 10, -4 }, { -35248, 10, -4 }, { 32019, 10, -4 }, { 23204, 10, -4 }, { 12573, 10, -4 }, { -58231, 10, -4 }, { 35443, 10, -4 }, { 39331, 10, -4 }, { 46118, 10, -4 }, { 50006, 10, -4 }, { 53399, 10, -4 }, { 28208, 10, -4 }, { -15396, 10, -4 }, { 6477, 10, -4 }, { -17866, 10, -4 }, { -8424, 10, -4 }, { -35331, 10, -4 }, { 1428, 10, -3 }, { -66722, 10, -4 }, { -55122, 10, -4 }, { -6135, 10, -3 }, { 36843, 10, -4 }, { 48901, 10, -4 }, { 55677, 10, -4 }, { 6171, 10, -3 } }, y { { 14808, 10, -4 }, { -645, 10, -4 }, { 227, 10, -3 }, { -14143, 10, -4 }, { 15859, 10, -4 }, { -26742, 10, -4 }, { 11889, 10, -4 }, { 12606, 10, -4 }, { 5115, 10, -4 }, { -8642, 10, -4 }, { 6135, 10, -4 }, { 20126, 10, -4 }, { 6845, 10, -4 }, { -3129, 10, -4 }, { 19782, 10, -4 }, { -16587, 10, -4 }, { 123, 10, -4 }, { 14021, 10, -4 }, { 2049, 10, -3 }, { -23198, 10, -4 }, { -13077, 10, -4 }, { 7141, 10, -4 }, { -19223, 10, -4 }, { 995, 10, -4 }, { -12187, 10, -4 }, { -20631, 10, -4 }, { -10479, 10, -4 }, { 532, 10, -4 }, { 28939, 10, -4 }, { 24879, 10, -4 }, { -25256, 10, -4 }, { 26077, 10, -4 }, { -20221, 10, -4 }, { -33289, 10, -4 }, { -23178, 10, -4 }, { 17426, 10, -4 }, { -29492, 10, -4 }, { 6472, 10, -4 }, { -1697, 10, -3 } }, z { { -19321, 10, -4 }, { 12927, 10, -4 }, { -346, 10, -4 }, { -2523, 10, -4 }, { 14452, 10, -4 }, { -16372, 10, -4 }, { 2596, 10, -4 }, { -3045, 10, -4 }, { 7044, 10, -4 }, { -8813, 10, -4 }, { 326, 10, -3 }, { 11721, 10, -4 }, { -2197, 10, -4 }, { 636, 10, -3 }, { -14801, 10, -4 }, { -9799, 10, -4 }, { 4375, 10, -4 }, { -13955, 10, -4 }, { -20257, 10, -4 }, { -4098, 10, -4 }, { 1345, 10, -4 }, { 13987, 10, -4 }, { 7891, 10, -4 }, { 20533, 10, -4 }, { 17484, 10, -4 }, { -845, 10, -3 }, { -14423, 10, -4 }, { 12436, 10, -4 }, { 16495, 10, -4 }, { -19839, 10, -4 }, { -16307, 10, -4 }, { -29411, 10, -4 }, { 2106, 10, -4 }, { -1215, 10, -4 }, { -14589, 10, -4 }, { 16506, 10, -4 }, { 5639, 10, -4 }, { 28003, 10, -4 }, { 22582, 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 "009629A400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686975, 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 { 35643, 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 { "10042902 136 18339371764453831182", "10319926 262 17489596610466499272", "11578080 2 18264749091340686157", "12236239 1 18336837484546096589", "12363563 72 17458626675189951884", "12422481 6 18270393897784180070", "12553582 1 18411423929209848813", "12596602 18 16487255486773993507", "12616971 3 18114186341498508777", "12633257 1 16414907668884176659", "12892183 10 17775001250208736272", "13083527 12 18040425604049694596", "13583140 156 17560221536532477520", "13782708 43 18044922486770526066", "13899415 180 17458337533364309132", "14178342 30 18272370819743428452", "14341114 328 17274813697102369456", "14429115 67 18408320003578931557", "1454969 45 18187645830395044156", "14848178 5 18334569161845355227", "14848178 96 11167929265140703242", "14863182 85 18343869926758054470", "15188451 53 18339348721706023795", "15342168 16 12967127220232469609", "17349148 13 18334577953358359139", "17857418 61 18411979183014203547", "1813 80 18041567953053319044", "18222031 100 18040150695856127880", "19377110 9 18341896337376715168", "1979834 28 18059866077213735791", "20028762 73 18408599271085773650", "20645477 70 17095527326561078056", "21304303 282 16457715204513475676", "21673915 165 18272646839980012330", "21859007 373 17903919955371795133", "23559900 14 17274005482926089397", "3004659 81 18335145318833592519", "339767 52 18341601629869262319", "392239 28 17559940164666377234", "46194498 28 12613624293643328090", "463206 1 18127121103594108007", "5104073 3 17917429765867499739", "59755656 520 12103559822894653300", "6371380 46 17048805482772655768", "7064713 232 18201721712806157411", "7808743 9 12894484703668189754", "7970288 3 17603865551190972362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 502, 10, 0 }, { 1271, 10, -2 }, { 261, 10, -2 }, { 185, 10, -2 }, { 692, 10, -2 }, { 6, 10, -1 }, { -17, 10, -2 }, { 772, 10, -2 }, { 567, 10, -2 }, { -3, 10, -2 }, { -109, 10, -2 }, { -146, 10, -2 }, { -51, 10, -2 }, { -165, 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 { 1127587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 6, 12, 16, 15, 10, 5, 13, 7, 9, 14, 11, 8, 1, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.19", "10 -0.18", "11 -0.15", "12 0.08", "14 0.71", "15 -0.15", "16 -0.04", "18 0.19", "19 -0.15", "2 -0.57", "20 0.3", "21 0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.48", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.47", "5 -0.57", "6 -0.56", "7 -0.2", "8 0.05", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 6 acceptor", "3 3 5 9 cation", "5 3 5 7 9 12 rings", "6 17 21 22 23 24 25 rings", "6 3 4 9 10 14 16 rings", "6 8 11 13 15 18 19 rings" } } }, count { heavy-atom 26, 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 } }