PC-Compounds ::= { { id { id cid 3538 }, 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 }, element { o, o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 16, 11, 16, 4, 12, 14, 22, 36, 37, 7, 8, 9, 12, 13, 14, 23, 24, 10, 25, 11, 13, 15, 26, 17, 18, 19, 27, 28, 29, 30, 31, 20, 32, 21, 33, 22, 34, 22, 35 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -38824, 10, -4 }, { -21112, 10, -4 }, { 6824, 10, -4 }, { -465, 10, -3 }, { 56225, 10, -4 }, { -16429, 10, -4 }, { -6031, 10, -4 }, { -15309, 10, -4 }, { -27855, 10, -4 }, { -2851, 10, -3 }, { -18402, 10, -4 }, { 6334, 10, -4 }, { -6985, 10, -4 }, { -14487, 10, -4 }, { 19452, 10, -4 }, { -34052, 10, -4 }, { -26408, 10, -4 }, { 20331, 10, -4 }, { 3061, 10, -3 }, { 32579, 10, -4 }, { 42858, 10, -4 }, { 43843, 10, -4 }, { -6438, 10, -4 }, { -24013, 10, -4 }, { -36016, 10, -4 }, { 826, 10, -4 }, { -41267, 10, -4 }, { -33425, 10, -4 }, { -34979, 10, -4 }, { -24316, 10, -4 }, { -28791, 10, -4 }, { 1187, 10, -3 }, { 30058, 10, -4 }, { 33238, 10, -4 }, { 51557, 10, -4 }, { 56949, 10, -4 }, { 64398, 10, -4 } }, y { { 22044, 10, -4 }, { 30242, 10, -4 }, { -23017, 10, -4 }, { -30383, 10, -4 }, { 16147, 10, -4 }, { -6947, 10, -4 }, { -2022, 10, -4 }, { -20852, 10, -4 }, { 85, 10, -3 }, { 13214, 10, -4 }, { 1789, 10, -3 }, { -10183, 10, -4 }, { 1053, 10, -3 }, { -30208, 10, -4 }, { -3269, 10, -4 }, { 32817, 10, -4 }, { -39013, 10, -4 }, { 7658, 10, -4 }, { -7843, 10, -4 }, { 14121, 10, -4 }, { -1379, 10, -4 }, { 9603, 10, -4 }, { -21864, 10, -4 }, { -234, 10, -2 }, { -2731, 10, -4 }, { 14422, 10, -4 }, { 34468, 10, -4 }, { 41922, 10, -4 }, { -32753, 10, -4 }, { -45876, 10, -4 }, { -44824, 10, -4 }, { 11246, 10, -4 }, { -16315, 10, -4 }, { 22624, 10, -4 }, { -4979, 10, -4 }, { 24098, 10, -4 }, { 12861, 10, -4 } }, z { { -4083, 10, -4 }, { 10048, 10, -4 }, { 4839, 10, -4 }, { 7704, 10, -4 }, { -4082, 10, -4 }, { -6973, 10, -4 }, { 1262, 10, -4 }, { -12569, 10, -4 }, { -9185, 10, -4 }, { -3078, 10, -4 }, { 5006, 10, -4 }, { 2701, 10, -4 }, { 7403, 10, -4 }, { -753, 10, -4 }, { 907, 10, -4 }, { 4233, 10, -4 }, { 2009, 10, -4 }, { -7621, 10, -4 }, { 7798, 10, -4 }, { -9288, 10, -4 }, { 6132, 10, -4 }, { -241, 10, -3 }, { -18911, 10, -4 }, { -18709, 10, -4 }, { -1537, 10, -3 }, { 13841, 10, -4 }, { 12316, 10, -4 }, { -1837, 10, -4 }, { 4633, 10, -4 }, { 1026, 10, -3 }, { -694, 10, -3 }, { -13404, 10, -4 }, { 14578, 10, -4 }, { -16029, 10, -4 }, { 11565, 10, -4 }, { -10289, 10, -4 }, { 886, 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 "00000DD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971703, 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 { 5237, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18192987133128619077", "10411042 1 17834676371886395007", "1100329 8 18266462195143975041", "11582403 64 15505990712679569519", "11640471 11 18333735697745674068", "12107183 9 18191012410403350522", "12173636 292 18411694391805698030", "12553582 1 17908414006864730702", "12788726 201 18119544372670713815", "13140716 1 18196371652824378147", "13583140 156 17094957736524666929", "138480 1 17113819583700521131", "14142880 1 18186799209861132301", "14178342 30 18335967749679534274", "14739800 52 18125980876219594472", "14767858 380 18269534123410975413", "14787075 74 18413100668005863431", "14790565 3 18413112732490539209", "14955137 171 16904153745675504995", "16087824 20 18339080497737779071", "16945 1 18272645770643626615", "17138139 8 17912043327934372167", "1741750 31 18341048532058933228", "17492 89 18337389448311291354", "19591789 44 17401767420161807526", "20157964 124 17831574281013895317", "20510252 161 18265897041350377490", "20645476 183 18411976932219303525", "20739085 24 17472130679275896850", "20775438 99 16037418096850582646", "21524375 3 18198619934790919821", "2255824 54 17762902069812011235", "23227448 37 18411703231022986140", "23352939 185 17766853001548081083", "23366157 5 17546169606531130567", "23419403 2 17201072857962562371", "23557571 272 18271249447032543068", "23558518 356 18260554450232680514", "23559900 14 18201433659026037986", "23598288 3 18341604958221477910", "25147074 1 17968371334553538082", "283562 15 18190458457699986946", "3091708 16 9198875467876361819", "352729 6 18410849954191689039", "394222 165 18120088373513112947", "4340502 62 17677625159722926217", "474 4 18191023400269813425", "5048184 11 18409168779632947496", "5104073 3 18187354472656563472", "53917941 68 18337377314495378308", "5486654 2 18411699894476377557", "633830 44 17984703312020030549", "68521 5 18194686088261102731", "6992083 37 18040715879002678332", "7164475 11 18337674247344223726", "7364860 26 17622160166156391387", "7808743 9 18410576201961828648", "9709674 26 18272374178798315990", "9981440 41 18412536631167740914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 785, 10, -2 }, { 418, 10, -2 }, { 99, 10, -2 }, { 1018, 10, -2 }, { 161, 10, -2 }, { 9, 10, -2 }, { -498, 10, -2 }, { 76, 10, -2 }, { -577, 10, -2 }, { -78, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { -103, 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 { 953875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2246, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.08", "11 0.08", "12 0.28", "13 -0.15", "14 0.33", "15 0.09", "16 0.56", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.1", "25 0.15", "26 0.15", "3 -0.45", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.45", "5 -0.9", "6 -0.14", "7 0.09", "8 0.2", "9 -0.15" } }, { 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 { 18, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 2 10 11 16 rings", "6 15 18 19 20 21 22 rings", "6 6 7 9 10 11 13 rings", "7 3 4 6 7 8 12 14 rings" } } }, count { heavy-atom 22, 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 2 } } }