25058296 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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 21 6 33 12 15 32 7 8 12 9 22 23 10 24 25 11 26 27 11 28 29 30 31 13 14 16 15 18 17 34 35 36 19 37 20 38 20 21 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 5 10 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 5.6023 4.7081 4.7491 -3.5336 -0.4601 -2.8613 -3.1594 -3.4742 -4.6507 -4.9658 -5.228 -1.3542 -0.6398 0.7427 0.8278 -1.2089 2.0493 1.9338 3.2173 3.1628 4.5428 -2.8164 -2.638 -2.9418 -3.3526 -4.7978 -5.1997 -5.5296 -5.335 -6.3068 -4.784 -0.6885 -3.1952 -0.4716 -2.053 -1.5556 2.0837 1.9114 4.0732 -0.0632 1.6134 1.5883 -1.1754 0.6795 -0.0976 1.1783 0.0125 1.5237 0.3549 1.6221 -0.3573 -1.5329 -1.1987 0.1952 -2.8967 0.8775 -1.9505 0.1108 -1.2815 0.7973 1.0609 2.0479 0.777 -0.9378 2.4753 0.7638 -0.4805 0.4891 1.8064 2.4818 1.6631 -1.2206 -3.6448 -2.9756 -3.1633 1.9624 -3.0364 -1.875 -0.1008 -1.1465 1.0276 0.8151 0.0801 0.1443 0.9606 -1.2711 0.9827 -1.2331 -0.4257 0.0983 0.0681 0.0301 0.0383 0.0739 0.0077 -0.0107 -0.0326 -0.0416 -0.0646 1.9967 0.5435 -1.8517 -1.8063 1.5062 1.5519 -0.8009 -2.2562 -0.3695 -0.9424 0.0744 1.7259 -0.2336 -0.619 1.0774 0.0153 -0.0173 -0.0724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E5BF800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.3547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676215679909732649 10014705 185 18186800283966764469 11089746 13 17988920076920562000 11471102 20 18411135797107519534 11543360 7 16415476073282319156 12236239 1 18059852819208218757 12403259 118 17895757416789553476 12596602 18 14057009316640644796 12644460 14 18041275461812684914 12969540 114 18334844005397660559 13288520 33 9223232948850205081 13583140 156 16732979838675374713 13675066 3 15574711370067221427 14528608 73 18202559583705925100 14790565 3 18411144601680206721 14848178 96 18270396213061943664 15188451 53 14274034259695951961 15196674 1 18410576175611561691 15375358 24 18113057121012156139 15788980 27 16370724824692388632 1601671 61 18261114084449984028 17834072 33 17989200439105006589 17844677 252 11527945672826986707 18186145 218 18335708187024632767 193927 3 10375868610440689429 19784866 140 11959732651035481341 19784866 170 17968098611839169486 19784866 34 18337107874291142563 200 152 17989199339967782173 204376 136 18334859402908384547 20602899 9 15841554110460425351 20612939 158 18339642222369701447 20645477 56 17748825202888016663 20645477 70 18270117907380590358 21033650 10 17273725107518957000 22182313 1 18269859616627021334 22950370 63 8862938402954800403 231179 274 17822286855894311055 23402539 116 18202842149551574925 23402655 69 18201716232675697343 23559900 14 18341898468260807302 25147074 1 18337653274607895890 2838139 119 18341608204989692216 293599 30 18410294696466152909 296302 2 18408604738783914511 300161 21 18342170042709880313 335352 9 18410857634320948590 34797466 226 16128370518900867345 34934 24 18408598180379565418 350125 39 18264496263974141883 351380 3 9295288343896909124 3545911 37 18409452479418197553 3759504 43 18113901589034970571 474 4 18408324375955852617 4990 188 17203895162872521628 5104073 3 18335139782394220018 53917941 68 18340752836820292551 542803 24 18060136514313782209 59755656 215 18341337691713520134 633830 44 18199472073751600943 76465 3 10015589372130539748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.5 11.69 2.14 0.97 2.49 1.06 0.1 -7 1.2 0.19 -0.21 -0.8 -0.24 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 868.701 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 6 3 2 5 7 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.34 12 -0.33 13 -0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 1.16 3 -0.34 32 0.27 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 5 0.03 6 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 5 5 12 13 14 15 rings 6 14 15 17 18 19 20 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 1