PC-Compounds ::= { { id { id cid 49790645 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 23, 6, 9, 11, 11, 15, 16, 9, 14, 7, 11, 27, 8, 28, 29, 9, 10, 12, 13, 17, 18, 14, 30, 31, 19, 20, 32, 33, 34, 21, 35, 22, 36, 24, 37, 25, 38, 23, 39, 23, 40, 26, 41, 26, 42, 43 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { -51829, 10, -4 }, { 4461, 10, -4 }, { 19069, 10, -4 }, { 2829, 10, -3 }, { -13088, 10, -4 }, { 7602, 10, -4 }, { -4696, 10, -4 }, { -1324, 10, -3 }, { -7713, 10, -4 }, { -25387, 10, -4 }, { 18981, 10, -4 }, { -31808, 10, -4 }, { -31432, 10, -4 }, { -24975, 10, -4 }, { 38912, 10, -4 }, { 27148, 10, -4 }, { -2923, 10, -3 }, { -40583, 10, -4 }, { 37035, 10, -4 }, { 51013, 10, -4 }, { -35419, 10, -4 }, { -46773, 10, -4 }, { -44192, 10, -4 }, { 47259, 10, -4 }, { 61237, 10, -4 }, { 5936, 10, -3 }, { 10689, 10, -4 }, { -2417, 10, -4 }, { -9373, 10, -4 }, { -40984, 10, -4 }, { -29419, 10, -4 }, { 16684, 10, -4 }, { 3204, 10, -3 }, { 31655, 10, -4 }, { -22411, 10, -4 }, { -427, 10, -2 }, { 27626, 10, -4 }, { 52892, 10, -4 }, { -33311, 10, -4 }, { -53585, 10, -4 }, { 4576, 10, -3 }, { 70679, 10, -4 }, { 67315, 10, -4 } }, y { { 42606, 10, -4 }, { -27171, 10, -4 }, { -1283, 10, -3 }, { -392, 10, -4 }, { -35785, 10, -4 }, { -13941, 10, -4 }, { -4851, 10, -4 }, { -13174, 10, -4 }, { -25682, 10, -4 }, { -10433, 10, -4 }, { -9095, 10, -4 }, { 2434, 10, -4 }, { -20521, 10, -4 }, { -32847, 10, -4 }, { 5882, 10, -4 }, { 3388, 10, -4 }, { 12591, 10, -4 }, { 4699, 10, -4 }, { 8813, 10, -4 }, { 9003, 10, -4 }, { 25013, 10, -4 }, { 1712, 10, -3 }, { 27277, 10, -4 }, { 14863, 10, -4 }, { 15054, 10, -4 }, { 17981, 10, -4 }, { -15284, 10, -4 }, { 4946, 10, -4 }, { -3566, 10, -4 }, { -19005, 10, -4 }, { -40923, 10, -4 }, { 4653, 10, -4 }, { 12966, 10, -4 }, { -4509, 10, -4 }, { 10993, 10, -4 }, { -3108, 10, -4 }, { 707, 10, -3 }, { 6627, 10, -4 }, { 32835, 10, -4 }, { 18743, 10, -4 }, { 17257, 10, -4 }, { 17439, 10, -4 }, { 22705, 10, -4 } }, z { { -2548, 10, -4 }, { -7347, 10, -4 }, { 7943, 10, -4 }, { -9841, 10, -4 }, { 6167, 10, -4 }, { -12212, 10, -4 }, { -11198, 10, -4 }, { -2503, 10, -4 }, { -861, 10, -4 }, { 3422, 10, -4 }, { -3743, 10, -4 }, { 198, 10, -3 }, { 10905, 10, -4 }, { 11954, 10, -4 }, { -2248, 10, -4 }, { -24004, 10, -4 }, { 11188, 10, -4 }, { -8626, 10, -4 }, { 1126, 10, -3 }, { -8446, 10, -4 }, { 9788, 10, -4 }, { -10025, 10, -4 }, { -818, 10, -4 }, { 18571, 10, -4 }, { -1135, 10, -4 }, { 12374, 10, -4 }, { -22613, 10, -4 }, { -6896, 10, -4 }, { -21016, 10, -4 }, { 15844, 10, -4 }, { 17685, 10, -4 }, { -26877, 10, -4 }, { -26024, 10, -4 }, { -30087, 10, -4 }, { 19508, 10, -4 }, { -15894, 10, -4 }, { 16372, 10, -4 }, { -1888, 10, -3 }, { 17035, 10, -4 }, { -18339, 10, -4 }, { 29059, 10, -4 }, { -5943, 10, -4 }, { 18062, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BEB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985092, 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 { 25488, 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 9078820905467328749", "10319926 262 18410854391631169970", "10498660 4 18130790014459525169", "105312 117 18409445877837530001", "10675989 125 17836083369034613161", "10928967 22 10087628291572316925", "10968037 57 8214133058852445981", "11049842 53 18042710367626997102", "11135609 127 17613702736582486813", "11135609 201 18342462509040840497", "11552529 35 16011581601127234874", "11796584 16 8790344213420973068", "12107183 9 18116138992613957474", "12403259 415 18341908367326702063", "12422481 6 17603860049501058188", "12596602 18 17606114228916373344", "12633257 1 16515407378122249396", "12788726 201 17681012977695579539", "13103583 49 16370730339620528088", "13402501 40 18060135461836350712", "13540713 4 18267887037037776399", "13583140 156 18059579156645579494", "13965767 371 17823698564399879175", "14178342 30 18187089498079585614", "14347329 18 18342457054305968648", "14739800 52 18339626902606219208", "14848178 96 18198062486817465113", "14932701 244 18200858682926993725", "14950920 106 15864365673933390685", "15163728 17 18338514123872120161", "15198563 99 17913756491383485615", "16067689 391 16626904338933648748", "16120349 189 18260824848388547509", "17980427 26 18121766245616829527", "21033648 29 18262530190896626277", "21279426 13 18130238077714386782", "21304303 282 18336247008558998687", "2132832 1 17827074314210685831", "21401589 2 18412551989991448761", "21639891 77 17753050794237499171", "22182313 1 17987539128801995606", "23522609 53 17458922530492818908", "23559900 14 18054792784328749006", "23569914 2 17127567126087737504", "283562 15 18335421305512797715", "2838139 119 18201427065412864756", "3117164 225 18334568006932000930", "312425 83 16342592625832637861", "3246875 12 18409733920710786585", "341906 21 18410294739658555500", "376196 1 18268711606644913023", "3886686 26 18114736023797800418", "4144715 1 18191312774688199144", "4371632 12 15049453929671921426", "437795 96 17628613539440493144", "469060 322 18119833514591296915", "474 4 18120377545540572659", "508706 21 18270678778590731456", "5104073 3 18114182995086255755", "57527585 21 16558481819903441009", "6328613 192 18335712615979576830", "6371380 46 18265619775979979534", "6695519 79 18050034137823531385", "7064713 232 18261112967457780972", "7288768 16 18334293128892635395", "7808743 9 18409168826592608400", "9849439 229 18265051328368068985", "9896288 288 18187653551897897954", "9981440 41 18408605842733357147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 1319, 10, -2 }, { 426, 10, -2 }, { 158, 10, -2 }, { 1221, 10, -2 }, { 2, 10, -1 }, { 2, 10, -1 }, { -1518, 10, -2 }, { -174, 10, -2 }, { -672, 10, -2 }, { -99, 10, -2 }, { 122, 10, -2 }, { -14, 10, -2 }, { 185, 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 { 1132429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 25, 34, 27, 22, 23, 12, 31, 1, 28, 15, 8, 35, 21, 30, 19, 16, 24, 11, 36, 5, 20, 13, 29, 32, 3, 18, 33, 17, 26, 7, 14, 10, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "11 0.57", "13 -0.15", "14 0.16", "15 0.12", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.34", "7 0.14", "8 -0.14", "9 0.39" } }, { 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 { 46, 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 { "5", "1 3 acceptor", "5 2 6 7 8 9 rings", "6 12 17 18 21 22 23 rings", "6 15 19 20 24 25 26 rings", "6 5 8 9 10 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }