PC-Compounds ::= { { id { id cid 14668624 }, 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, h, h, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 11, 12, 34, 35, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 12, 13, 29, 30, 31, 16, 14, 15, 17, 16, 18, 19, 32, 20, 33, 20, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2945, 10, -4 }, { 2546, 10, -3 }, { -16804, 10, -4 }, { -44199, 10, -4 }, { -1432, 10, -4 }, { -25364, 10, -4 }, { -23837, 10, -4 }, { -36729, 10, -4 }, { -35234, 10, -4 }, { -3187, 10, -4 }, { -55264, 10, -4 }, { 3979, 10, -4 }, { 3545, 10, -4 }, { 18238, 10, -4 }, { 25644, 10, -4 }, { 18889, 10, -4 }, { 24784, 10, -4 }, { 39625, 10, -4 }, { 3871, 10, -3 }, { 46121, 10, -4 }, { -29535, 10, -4 }, { -1966, 10, -3 }, { -17067, 10, -4 }, { -27807, 10, -4 }, { -32619, 10, -4 }, { -43423, 10, -4 }, { -40824, 10, -4 }, { -31098, 10, -4 }, { -51805, 10, -4 }, { -61074, 10, -4 }, { -62165, 10, -4 }, { 19227, 10, -4 }, { 45634, 10, -4 }, { -1141, 10, -3 }, { 4651, 10, -4 }, { 4377, 10, -3 }, { 56963, 10, -4 } }, y { { 18752, 10, -4 }, { -26436, 10, -4 }, { -4404, 10, -4 }, { 3207, 10, -4 }, { -28932, 10, -4 }, { -10563, 10, -4 }, { 651, 10, -4 }, { -1043, 10, -4 }, { 9931, 10, -4 }, { -4972, 10, -4 }, { 12006, 10, -4 }, { -16371, 10, -4 }, { 8338, 10, -4 }, { 8766, 10, -4 }, { -3015, 10, -4 }, { -16073, 10, -4 }, { 21134, 10, -4 }, { -2474, 10, -4 }, { 21645, 10, -4 }, { 9854, 10, -4 }, { -19931, 10, -4 }, { -1301, 10, -3 }, { 6075, 10, -4 }, { -7841, 10, -4 }, { 7662, 10, -4 }, { -625, 10, -3 }, { 12845, 10, -4 }, { 19099, 10, -4 }, { 21163, 10, -4 }, { 14837, 10, -4 }, { 6843, 10, -4 }, { 30474, 10, -4 }, { -1153, 10, -3 }, { -30149, 10, -4 }, { -37026, 10, -4 }, { 31241, 10, -4 }, { 10255, 10, -4 } }, z { { 43, 10, -3 }, { 322, 10, -4 }, { 18, 10, -2 }, { -184, 10, -4 }, { 1733, 10, -4 }, { -8331, 10, -4 }, { 13584, 10, -4 }, { -12111, 10, -4 }, { 933, 10, -3 }, { 1143, 10, -4 }, { -3918, 10, -4 }, { 1114, 10, -4 }, { 429, 10, -4 }, { -278, 10, -4 }, { -302, 10, -4 }, { 377, 10, -4 }, { -931, 10, -4 }, { -978, 10, -4 }, { -1605, 10, -4 }, { -1628, 10, -4 }, { -4436, 10, -4 }, { -17376, 10, -4 }, { 20296, 10, -4 }, { 19292, 10, -4 }, { -17399, 10, -4 }, { -19064, 10, -4 }, { 18303, 10, -4 }, { 4924, 10, -4 }, { -8848, 10, -4 }, { 4929, 10, -4 }, { -10683, 10, -4 }, { -928, 10, -4 }, { -1012, 10, -4 }, { 2822, 10, -4 }, { 1763, 10, -4 }, { -2111, 10, -4 }, { -2152, 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 "00DFD35000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638454, 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 { 45697, 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 { "10411042 1 17617377277612471579", "10693767 8 18059295336490417918", "10967382 1 18410577279903076632", "11471102 20 18410294701003778300", "11543360 7 15913050975327560960", "11796584 16 14836134233997729540", "12011746 2 18336836316573032798", "12236239 1 17917992759324039413", "12644460 14 18187362099917165634", "12730499 353 18333737905611941971", "12788726 201 17274545309397931993", "13140716 1 18264768938615506914", "13583140 156 16806154600788225736", "14251717 144 18411981334270585883", "14790565 3 18337121154293832700", "15196674 1 18410575136503477278", "15342168 16 18260834842618702269", "15375358 24 18113901571680586345", "15442244 35 18125444111583874056", "15536298 74 18272654519687141854", "16945 1 18409735067002577290", "1813 80 17769101142266466670", "18186145 218 18410576205892253500", "19784866 34 18408880771657259510", "19862831 5 17775005708511292469", "200 152 18131911576512474741", "20157964 124 18337388241567211085", "20612939 158 18410856521001018814", "20645477 70 18410573946560367439", "21267235 1 18341622490066535087", "231179 274 17894905235179997020", "2334 1 17905893931014451402", "23402539 116 18272085037225782460", "23402655 69 18343863329102517149", "23559900 14 18199753708385984108", "25 1 18408317813140316366", "2748010 2 18050015686100668534", "335352 9 18410012126895352342", "33824 294 18408324371750504298", "34797466 226 15769774710001871920", "34934 24 18412822495036037926", "350125 39 18336545993895451692", "3545911 37 18409732876532203161", "4072396 5 18335124381216119216", "474 4 18410293605597220435", "5104073 3 18336263530516867242", "543358 83 18341052908620214280", "6034566 193 17827377775167786604", "633830 44 18342463646505241852", "7364860 26 18341336591837953518", "77492 1 17918274225579063683", "8272917 22 18340207392916127903", "84936 182 18202278138762506376", "9981440 41 16980093096864463536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 926, 10, -2 }, { 246, 10, -2 }, { 87, 10, -2 }, { 553, 10, -2 }, { 98, 10, -2 }, { 5, 10, -2 }, { -454, 10, -2 }, { -117, 10, -2 }, { -178, 10, -2 }, { 2, 10, -2 }, { 81, 10, -2 }, { -3, 10, -2 }, { -33, 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 { 83705, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2092, 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, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 0.11", "11 0.27", "12 0.11", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "4 -0.81", "5 -0.9", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 22, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 12 13 14 15 16 rings", "6 14 15 17 18 19 20 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 } } }