3052776 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 7 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 13 2 9 19 3 5 14 4 15 16 6 17 18 6 7 8 10 20 11 21 12 22 23 11 24 25 13 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 3 1 2 1 5 3 14 2 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 -1.6184 -0.465 -0.3115 1.1806 0.8637 1.7983 1.2379 3.1143 -2.8585 2.5601 3.4911 -4.0193 -4.9733 -0.5267 -0.9307 -0.5979 1.4237 1.4859 -1.6339 0.5304 3.8386 -2.9556 -2.8843 2.8744 4.5167 -5.8194 -0.2929 0.4301 1.7967 2.152 -0.1969 0.789 -1.5296 0.4631 0.3911 -1.8686 -0.8797 -0.3327 -0.9216 0.561 2.5791 1.7247 2.6488 2.7767 -1.2293 -2.2991 1.2276 0.4807 1.4028 -2.9077 -1.1626 -1.444 0.0588 0.5704 -0.1292 -0.0529 0.2547 -0.0939 0.3327 -0.3777 0.402 0.0349 -0.3185 -0.1258 -0.5554 1.659 0.3225 -1.1893 0.8918 -0.8969 0.4641 0.6224 -0.6374 1.4906 -0.0167 0.085 -0.5399 -0.9365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E94E800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.9157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18335701667132116204 11769659 78 18341612555791147401 11806522 49 18412825797855332568 12032990 46 18411422769484035502 122479 349 9583219657011748829 13862211 1 18409166580926339570 14251717 144 18409729577543808071 14252887 29 17917718984875771390 14576447 43 18341328972117707615 14993402 34 18342462546946283975 15477762 27 18411138051954689967 15757776 16 18408322164005601146 16945 1 18262534636335106936 18186145 218 17603301553586731049 19422 9 18272376338886933307 200 152 18272649061147530131 20201158 50 18260271840919899355 20606313 2 18334858337466078468 20645477 70 18411417336904495607 20671657 53 18411421687442492293 20871998 22 18199755738913543670 21256008 61 18412826897483017873 21501502 16 18192156992732199360 21501925 9 18410848846100065858 21637258 2 16414924041663285742 221490 88 18191594257611746907 23402539 116 18337104554080949670 23402655 69 18409164394624078981 2748010 2 17903656403181931552 2871803 45 18334012765800972423 3060560 45 18409445916307580686 33824 294 18337668719372738450 581208 293 18410572915847168744 7364860 26 18271804691356128176 94968 8 18411139134154729182 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 7.41 1.92 0.71 9.6 0.37 0 -3.25 1.5 -1.18 0.04 0.09 -0.02 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 552.289 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.9 10 -0.15 11 -0.15 12 -0.2 13 -0.18 19 0.36 2 0.41 20 0.15 21 0.15 24 0.15 25 0.15 26 0.18 4 0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 13 hydrophobe 5 2 3 4 5 6 rings 6 5 6 7 8 10 11 rings 13 1 1 0 0 0 0 0 1 1