13000765 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 16 3 4 6 9 5 10 7 8 9 11 10 12 13 14 15 19 16 20 17 21 18 22 17 23 18 24 25 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 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 -3.8239 0.7363 2.0713 -0.0879 -1.3335 0.3479 1.5282 -1.0825 2.5965 -1.8794 1.7011 -1.6905 3.9481 -3.275 3.0637 -3.0828 4.1369 -3.8746 0.9261 -1.1018 4.7756 -3.9038 3.3137 5.1557 -4.9591 -2.9161 1.5673 1.7518 2.6492 2.4724 0.2445 -0.4615 0.0044 0.5184 1.1659 -1.8465 -1.2533 0.1236 1.0403 -2.2096 -1.3615 -1.272 -0.2174 -2.5969 -2.1626 0.8211 1.9277 -3.2704 -1.6574 -0.2886 -0.0013 0.0003 -0.0007 0 0.0001 0.0013 0.0013 0.0013 -0.0005 0.0005 0.0021 0.0004 -0.0017 -0.0005 0.0003 -0.0005 -0.0015 -0.0008 0.0036 0.0003 -0.003 -0.0011 0.0005 -0.0026 -0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C6603D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412547587133394982 10618630 7 18409167701321524894 10967382 1 18122344850282367106 1100329 8 16680628460813828371 11578080 2 17345167052517986737 11806522 49 18336264630324055638 12032990 46 18411140259425468267 12553582 1 18410291402237169715 13140716 1 18413107251409961059 138480 1 15240040535020806849 14178342 30 18193544589649901688 14790565 3 17761219108141777468 15196674 1 18410575101996123782 15352361 1 18410854395309088495 15375462 189 18187083905989643858 15442244 35 18266741268743350450 15536298 74 18342737416664018490 16945 1 18338516339721985472 17804303 29 18341616962369577253 1813 80 17530689800834352333 19107657 46 18411699863615378798 19141452 34 18413393116492146411 19591789 44 16534276414782992636 200 152 18059565902270417991 20281475 54 18410296925411683277 20291156 8 18411136965386194207 20510252 161 18056195761144211753 20645477 70 17902782304597493255 21267235 1 18410583872240409315 21501502 16 18410017640857757068 21634736 98 18408047307858213438 221490 88 18263931101463931051 23184049 29 18338517439186036630 2334 1 18410856607063985775 23402539 116 18334849515983313950 23463225 33 18411139125585672812 23557571 272 18058173830270963780 23559900 14 18340480063694950912 2748010 2 18411412934040563309 2871803 45 18335698330053563374 3312278 4 18410575063204086257 335352 9 18194683670389343549 34934 24 18410847742119410187 5104073 3 18412825793597341418 54173680 148 18338798905493425011 7364860 26 18268991062644051048 8809292 202 18334017180985245779 9709674 26 18270120089334681518 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.38 7.49 2.91 0.6 0.45 0.08 0 4.09 0 -1.14 0 -0.02 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 793.911 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.15 2 0.77 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.71 4 -0.2 5 -0.18 6 -0.2 8 0.05 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 5 2 3 6 7 9 rings 6 2 4 5 6 8 10 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings 18 0 0 0 0 0 0 0 1 1