70521051 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 8 7 8 23 14 15 5 8 9 17 6 18 19 7 10 11 20 21 22 12 13 24 25 26 14 27 15 28 16 29 30 31 32 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 4 5 8 9 17 3 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 -4.4531 -2.407 3.8638 -2.4912 -1.1603 -0.3812 -1.0277 -3.2254 -3.3609 1.085 -0.3878 1.8508 1.7071 3.2239 3.0866 4.0772 -2.2848 -1.329 -0.5801 -3.6531 -4.2796 -2.8285 -2.8566 -0.7647 0.7015 -0.623 1.39 1.1428 3.62 3.7996 5.1354 3.9613 -0.2565 -1.2876 0.1662 1.1604 1.1029 -0.1429 -1.2767 -0.1746 2.3025 -0.0361 -2.6151 0.3268 -0.2982 0.413 -0.184 0.7998 1.3452 1.1191 2.001 2.1369 2.3938 3.2575 -2.1928 -3.3547 -2.5969 -2.9632 0.5371 -0.5839 -0.3776 1.795 0.8255 0.0777 -0.1714 -0.2664 0.5081 -0.2465 0.5066 0.1623 -0.1831 -0.1883 0.2707 0.2812 -0.4308 -0.8212 1.497 -0.657 1.5575 -1.8186 -1.3102 1.5915 0.2585 1.3135 -0.3188 0.2109 -0.3752 0.2841 -0.3381 -1.4425 -1.7818 2.3787 2.4823 -2.1802 -1.5384 -2.6331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043410DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.7368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341331089589669617 10980938 120 17530683195554556268 11578080 2 17464209002945808100 12173636 292 18411132567175997309 12186901 62 18271536337567524541 12236239 1 18040148526665437312 12788726 201 17825954998331179891 13538477 17 18187920750307766266 13581323 91 18411407419323660810 14144814 61 18333446538776870320 14289901 80 15791729711082782013 14993402 34 18334296487024402141 15219456 202 16988558022164205832 15279307 12 18113611309459705882 15342168 16 15720251637335519054 15669948 3 18337106886058391350 15775835 57 18040158417864597204 16752209 62 18412537730357218511 16945 1 18341886424750145787 18186145 218 17418096490087576889 19422 9 17967810544140556642 20279233 1 17346317128795620758 20510252 161 18130785655357688481 20645476 183 18114184193403346735 20645477 70 15864337030917313298 20871999 31 18200888347638508396 21524375 3 18334290938063844515 23048698 100 17313099752448158833 23366157 5 17972883553526819371 23402539 116 18201424887616285661 23493267 7 18261405445992952186 23526113 38 17417266385048168174 23557571 272 17913205648741923418 23559900 14 17989209210103289334 23598291 2 17895192156370417804 2748010 2 18125162637292894191 3323516 105 17203616955917595615 43471831 8 18338791217871886531 474 4 17096377313874895900 4990 188 17203608177093976559 53812653 8 18408323297982351843 633830 44 17677341510637792162 69090 78 16988271066941243975 7364860 26 17770213860723108855 77492 1 17968089833026197842 81228 2 17554592264726736311 8272917 22 17168416048405179387 88987 49 18341886437708777298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 313.44 7.46 1.83 1.26 0.29 0.51 -0.08 -2.56 1.15 -1.69 0.25 1.71 -0.12 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.03 11 0.14 12 -0.15 13 -0.15 14 0.17 15 0.16 16 0.14 2 -0.54 23 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 4 0.06 5 0.14 6 -0.17 7 -0.03 8 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 4 5 6 7 8 rings 6 3 10 12 13 14 15 rings 16 1 0 1 0 0 0 0 1 23