PC-Compounds ::= { { id { id cid 5161709 }, 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 }, element { o, o, o, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 17, 20, 14, 33, 14, 6, 8, 11, 7, 8, 9, 7, 10, 14, 22, 12, 13, 15, 23, 16, 24, 17, 25, 18, 26, 16, 27, 28, 19, 19, 29, 30, 21, 31, 32, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 42289, 10, -4 }, { 3856, 10, -4 }, { -1685, 10, -3 }, { -24835, 10, -4 }, { -4443, 10, -4 }, { -25295, 10, -4 }, { -12772, 10, -4 }, { -1207, 10, -3 }, { 9421, 10, -4 }, { -37735, 10, -4 }, { -35887, 10, -4 }, { 19238, 10, -4 }, { 13103, 10, -4 }, { -9237, 10, -4 }, { -4842, 10, -3 }, { -47588, 10, -4 }, { 32716, 10, -4 }, { 26581, 10, -4 }, { 36386, 10, -4 }, { 3932, 10, -3 }, { 52222, 10, -4 }, { -9542, 10, -4 }, { -38675, 10, -4 }, { -34602, 10, -4 }, { 16109, 10, -4 }, { 5587, 10, -4 }, { -57982, 10, -4 }, { -56435, 10, -4 }, { 29441, 10, -4 }, { 46869, 10, -4 }, { 32843, 10, -4 }, { 34436, 10, -4 }, { 6043, 10, -4 }, { 50325, 10, -4 }, { 59116, 10, -4 }, { 57297, 10, -4 } }, y { { -3316, 10, -4 }, { 20606, 10, -4 }, { 29451, 10, -4 }, { -10543, 10, -4 }, { -4901, 10, -4 }, { 2864, 10, -4 }, { 6512, 10, -4 }, { -15221, 10, -4 }, { -6527, 10, -4 }, { 9662, 10, -4 }, { -17447, 10, -4 }, { -4107, 10, -4 }, { -10529, 10, -4 }, { 19621, 10, -4 }, { 3019, 10, -4 }, { -10996, 10, -4 }, { -5687, 10, -4 }, { -12108, 10, -4 }, { -9687, 10, -4 }, { 6432, 10, -4 }, { 12902, 10, -4 }, { -2551, 10, -3 }, { 2011, 10, -3 }, { -27878, 10, -4 }, { -1266, 10, -4 }, { -12447, 10, -4 }, { 8, 10, -1 }, { -15939, 10, -4 }, { -15218, 10, -4 }, { -10929, 10, -4 }, { 144, 10, -2 }, { 1522, 10, -4 }, { 2963, 10, -3 }, { 20377, 10, -4 }, { 5376, 10, -4 }, { 17743, 10, -4 } }, z { { 9788, 10, -4 }, { -122, 10, -2 }, { -9086, 10, -4 }, { 4508, 10, -4 }, { -2666, 10, -4 }, { 808, 10, -4 }, { -3652, 10, -4 }, { 2362, 10, -4 }, { -5984, 10, -4 }, { 2262, 10, -4 }, { 9492, 10, -4 }, { 3635, 10, -4 }, { -18834, 10, -4 }, { -8359, 10, -4 }, { 707, 10, -3 }, { 10841, 10, -4 }, { 407, 10, -4 }, { -22062, 10, -4 }, { -12442, 10, -4 }, { 19773, 10, -4 }, { 24339, 10, -4 }, { 4611, 10, -4 }, { -462, 10, -4 }, { 12118, 10, -4 }, { 13652, 10, -4 }, { -26458, 10, -4 }, { 8256, 10, -4 }, { 14664, 10, -4 }, { -32067, 10, -4 }, { -15016, 10, -4 }, { 15905, 10, -4 }, { 28262, 10, -4 }, { -15365, 10, -4 }, { 32093, 10, -4 }, { 28305, 10, -4 }, { 15928, 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 "004EC2ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582527, 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 { 40754, 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 { "10319926 262 18263629681418409282", "10369192 42 17773873289530475312", "11132069 177 18410862036192642383", "12236239 1 16950857937511993310", "12553582 1 18114758091692525179", "12596602 18 17168136850251882536", "12633257 1 18337658828411456216", "12892183 10 18042666365797162946", "13083527 12 17837200842278326743", "13140716 1 18261691354077363281", "13583140 156 18196632039823232882", "13675066 3 18130516279414541979", "14081887 123 18335135345829938153", "14178342 30 17605261883839752538", "14251764 38 16126988295678025457", "14341114 328 18041553754471843144", "15342168 16 17131826616609992632", "15475509 35 16444205273277678289", "16752209 62 17968669198518723973", "16945 1 18189068512135865117", "17349148 13 16732986401174523634", "173720 79 16806727257937805717", "18222031 100 18336837471750839543", "18681886 176 17970090966117696862", "19784866 240 15285631063206595794", "200 152 15285359517830289127", "20028762 73 18195548080573632419", "204376 136 16917065594209289230", "20600515 1 18261674873754968633", "21033648 29 18131075918043039851", "21069387 34 14634869721549769410", "21304303 282 17028207378093552389", "21486144 27 17489587853096891126", "23366157 5 17243875750663472501", "23402539 116 18335427841740482799", "23532345 42 18408328799851158831", "23557571 272 18337682909849797580", "23559900 14 18264781960524182670", "2748010 2 17467366525947566173", "3004659 81 17022911146119487739", "3009799 131 18261937623365371967", "31174 14 17560529382903583534", "3411729 13 18045513163930445044", "394222 165 16662639776473774212", "474 4 16487249993721480570", "5104073 3 18043831964318915889", "573450 72 17530686498347425171", "5902787 121 18041856128405916343", "6049 1 18128827356497415428", "621550 34 18131633361458023062", "633830 44 15338855152273154975", "77492 1 16878239575216194526", "81228 2 18118708538039034117", "8272917 22 15841285743749944079", "90316 7 18041276578182531981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 981, 10, -2 }, { 209, 10, -2 }, { 188, 10, -2 }, { 78, 10, -2 }, { 4, 10, -1 }, { -38, 10, -2 }, { 276, 10, -2 }, { 589, 10, -2 }, { 196, 10, -2 }, { -49, 10, -2 }, { 27, 10, -2 }, { 65, 10, -2 }, { 305, 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 { 902237, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2208, 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 "2012.02.08" }, value ivec { 1, 14, 22, 9, 11, 5, 19, 18, 13, 27, 10, 23, 4, 20, 16, 28, 21, 7, 3, 24, 15, 26, 12, 25, 2, 8, 17, 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 { "30", "1 -0.36", "10 -0.11", "11 -0.18", "12 -0.15", "13 -0.15", "14 0.81", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.5", "4 0.33", "5 -0.05", "6 -0.2", "7 -0.09", "8 -0.3", "9 0.05" } }, { 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 { 4, 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 acceptor", "1 4 cation", "3 2 3 14 anion", "5 4 5 6 7 8 rings", "6 4 6 10 11 15 16 rings", "6 9 12 13 17 18 19 rings" } } }, count { heavy-atom 21, 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 } } }