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1.047 -1.0662 0.7533 -0.2112 1.5407 1.5328 0.7416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015EE97200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18049442539341693695 10673678 19 17823442511561603574 1100329 8 18340488967051963814 11421498 54 12685099125048947543 12166972 35 18201436918579337251 12422481 6 18043505382762751320 12730499 353 18266190590023151273 12788726 201 16967433904377000027 13004483 165 17977939086168142447 131258 43 17983321247864530654 13140716 1 18267862963708730162 13533116 47 18412829080228614209 13757389 114 17397844847382845805 138480 1 18337674109398517327 13955234 65 18411983572470735003 13965767 371 18046603862459402872 140371 6 18339653230476499587 14170010 4 18412823577705562593 14178342 30 17474095979465150512 14790565 3 17977110380933975231 14955137 171 18341899554312546446 15042514 8 17546165203810188339 15081414 286 18268719315847490959 15230672 131 18121216744055499560 15439362 3 18267304412303142100 15927050 60 18054506082961778046 16988056 13 18265319634600725021 17913733 40 18197792204878586203 17980427 23 17630328541529960681 17980427 26 17915444198286939660 1813 80 18057053406268420103 18785283 64 18334857255171308205 1979834 28 18261673791930294349 20505436 4 17389099259456401848 20642791 178 18189620630318941940 21049683 271 18335710394869652476 21120745 212 17695366784626862710 21133410 127 17968092092744869933 22182313 1 18115004356390401653 23558518 356 17904188575384431170 23559900 14 18334575742156992355 24771293 8 18201139041085469834 24771750 20 18189068631820099492 249057 25 17774725252555142105 249999 5 18412261761786921019 283562 15 16394357396939804213 3004659 81 17752493057404028091 3091708 16 9216278550647388146 3178227 256 18337967752086519914 3298306 158 18197223761071447813 3380486 145 17905346030041458048 3421961 26 18410292480547786841 350125 39 18409733975769992181 4409770 3 17036129204710682909 469060 322 18120666734436803056 5104073 3 18409736197058979459 5265222 85 17544208529055254724 5385378 56 18412267263761762313 57124632 79 18340480183368927633 6443956 14 18412825763986561944 6679774 75 18114733962946117354 67856867 119 18343018904979298603 77188 2 18194120707376972750 7808743 9 17544759392073996757 79837 15 17689988355584766074 9849439 229 18052252096762234929 9896288 288 17115770672128440968 9962374 69 18411128131535674351 9981440 41 18049999188978278579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.13 11.95 6.2 1.22 27.11 2.05 0.29 -1.07 0.52 -11.96 0.99 -1.36 -1.51 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 13 6 2 4 11 9 8 7 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.28 11 0.28 12 0.41 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.56 20 0.08 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.18 29 0.28 3 -0.36 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 12 cation 3 6 7 18 cation 6 15 16 17 19 20 21 rings 6 2 5 8 9 10 11 rings 6 22 23 24 25 26 28 rings 6 6 7 12 15 16 18 rings 29 2 0 2 0 0 0 0 1 1