PC-Compounds ::= { { id { id cid 12230355 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 9, 5, 13, 26, 5, 8, 10, 9, 7, 8, 11, 9, 12, 14, 15, 16, 27, 17, 28, 20, 21, 18, 29, 19, 30, 17, 31, 32, 22, 33, 22, 34, 23, 35, 24, 36, 37, 25, 38, 25, 39, 40 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -19101, 10, -4 }, { -11125, 10, -4 }, { 10351, 10, -4 }, { -381, 10, -3 }, { -1627, 10, -4 }, { -28308, 10, -4 }, { -26194, 10, -4 }, { -17254, 10, -4 }, { -1287, 10, -3 }, { 7222, 10, -4 }, { -4103, 10, -3 }, { -36813, 10, -4 }, { 20353, 10, -4 }, { 974, 10, -3 }, { 15136, 10, -4 }, { -51583, 10, -4 }, { -49476, 10, -4 }, { 20269, 10, -4 }, { 25667, 10, -4 }, { 32082, 10, -4 }, { 18815, 10, -4 }, { 28232, 10, -4 }, { 42075, 10, -4 }, { 28808, 10, -4 }, { 40438, 10, -4 }, { 10693, 10, -4 }, { -42922, 10, -4 }, { -35433, 10, -4 }, { 3616, 10, -4 }, { 13225, 10, -4 }, { -61443, 10, -4 }, { -57695, 10, -4 }, { 22267, 10, -4 }, { 3186, 10, -3 }, { 33509, 10, -4 }, { 9879, 10, -4 }, { 36429, 10, -4 }, { 51132, 10, -4 }, { 27533, 10, -4 }, { 48216, 10, -4 } }, y { { -2461, 10, -3 }, { 24717, 10, -4 }, { 8399, 10, -4 }, { -8873, 10, -4 }, { 3547, 10, -4 }, { -3568, 10, -4 }, { 9276, 10, -4 }, { -13255, 10, -4 }, { 13386, 10, -4 }, { -18435, 10, -4 }, { -7339, 10, -4 }, { 18402, 10, -4 }, { 14902, 10, -4 }, { -26769, 10, -4 }, { -19144, 10, -4 }, { 1773, 10, -4 }, { 14627, 10, -4 }, { -359, 10, -2 }, { -28274, 10, -4 }, { 19226, 10, -4 }, { 17203, 10, -4 }, { -36652, 10, -4 }, { 25716, 10, -4 }, { 23694, 10, -4 }, { 27951, 10, -4 }, { 9973, 10, -4 }, { -1731, 10, -3 }, { 28492, 10, -4 }, { -26301, 10, -4 }, { -1274, 10, -3 }, { -1161, 10, -4 }, { 21719, 10, -4 }, { -42425, 10, -4 }, { -2887, 10, -3 }, { 17547, 10, -4 }, { 14074, 10, -4 }, { -43763, 10, -4 }, { 29028, 10, -4 }, { 25444, 10, -4 }, { 33006, 10, -4 } }, z { { 7179, 10, -4 }, { -11638, 10, -4 }, { -11148, 10, -4 }, { -183, 10, -3 }, { -6595, 10, -4 }, { 241, 10, -3 }, { -2512, 10, -4 }, { 2926, 10, -4 }, { -7256, 10, -4 }, { -1229, 10, -4 }, { 6899, 10, -4 }, { -2967, 10, -4 }, { -3891, 10, -4 }, { -12085, 10, -4 }, { 10196, 10, -4 }, { 6438, 10, -4 }, { 1509, 10, -4 }, { -1151, 10, -3 }, { 10769, 10, -4 }, { -10237, 10, -4 }, { 9853, 10, -4 }, { -85, 10, -4 }, { -2985, 10, -4 }, { 17104, 10, -4 }, { 10684, 10, -4 }, { -21177, 10, -4 }, { 10785, 10, -4 }, { -6762, 10, -4 }, { -21056, 10, -4 }, { 18768, 10, -4 }, { 9921, 10, -4 }, { 115, 10, -3 }, { -19959, 10, -4 }, { 19671, 10, -4 }, { -20886, 10, -4 }, { 15189, 10, -4 }, { 364, 10, -4 }, { -7981, 10, -4 }, { 27747, 10, -4 }, { 16332, 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 "00BA9ED300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961197, 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 { 40618, 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 { "10006869 2 17986683580392643449", "10165383 225 18269845365962222576", "1100329 8 17548707283231287521", "11963148 33 18045781445432683251", "12403259 226 18046345223960415903", "12422481 6 18189593022142719136", "12741549 16 17555433051555338186", "12788726 201 17399526623838323210", "12839892 36 18190742144689778331", "12930653 34 18266184018259321963", "13140716 1 18409725205467677890", "13149001 5 17684628949142331509", "133893 2 18120119232753050232", "13533116 47 18341333297867056433", "13540713 4 18187650151032092549", "13757389 114 17760664950328543012", "13878862 14 18193823861536009269", "14178342 30 18191029117256451595", "14223421 5 18335138665881725965", "14739800 52 17775563118147300753", "14790565 3 18046636873393553732", "14955137 171 17476105439748396305", "15230672 131 18337955710332792412", "15420108 30 18271518805474443135", "15927050 60 18270119158065360662", "1813 80 17557429768998144086", "18785283 64 18408882915246821464", "19591789 44 18339079418977885550", "19784866 170 18261395597838767905", "20028762 73 17765442324130537431", "20600515 1 17470439634987518134", "20691752 17 17095529457228541811", "20905425 154 18337119981413612262", "21033648 29 17914050056187017680", "21120745 212 17264993701505362582", "22182313 1 17895187754414126877", "22956985 138 18041552551601899866", "23366157 5 18041286482308317454", "23419403 2 17897426325111401070", "23559900 14 18267019449575168467", "3298306 158 18341619243661875982", "3411729 13 18407759231184472544", "350125 39 18335704879831301436", "352729 6 17756160234093882615", "3729539 64 18199773409242248406", "495365 180 18272363157595540989", "5104073 3 18336561413323865377", "5265222 85 18049174555980542212", "5385378 56 18341342140466247425", "58807428 26 18264484156150033208", "5895379 119 16770438928502635777", "59755656 215 18408326566610843428", "6442390 28 18268712899255755112", "7364860 26 18340771446660358878", "7808743 9 17834957851632963200", "81228 2 16973925416711167262", "9841814 1 18117279155410961522", "9981440 41 18339077228217485115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 839, 10, -2 }, { 467, 10, -2 }, { 126, 10, -2 }, { 752, 10, -2 }, { 278, 10, -2 }, { 1, 10, -1 }, { -505, 10, -2 }, { 182, 10, -2 }, { -629, 10, -2 }, { -6, 10, -2 }, { -81, 10, -2 }, { -14, 10, -2 }, { 99, 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 { 1117735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2611, 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 { 1, 6, 3, 5, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.01", "40 0.15", "5 0.11", "6 0.09", "7 0.09", "8 0.47", "9 0.47" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 14 15 18 19 22 rings", "6 13 20 21 23 24 25 rings", "6 4 5 6 7 8 9 rings", "6 6 7 11 12 16 17 rings" } } }, count { heavy-atom 25, 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 } } }