9485834 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 40 41 42 43 16 9 8 8 8 7 7 7 6 6 6 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 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 12 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 25 9 11 26 17 25 10 27 10 11 14 11 20 27 42 43 10 13 13 15 16 28 29 30 31 18 32 19 33 18 19 34 35 21 22 23 36 24 37 26 38 26 39 27 40 41 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 1 10 13 28 12 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 2.3509 7.7732 -5.791 -0.6484 -8.3534 1.6947 4.0399 -8.8327 0.6746 0.4598 2.8074 -1.7596 -0.3199 1.8034 -2.3816 -2.4592 -4.4628 -3.7432 -3.8208 4.99 5.4116 5.4998 6.3536 6.4419 -6.5975 6.8689 -7.9996 -0.1021 0.8192 2.3318 2.3963 -1.8314 -1.9682 -4.238 -4.3383 5.0176 5.1748 6.6864 6.8434 -6.6367 -6.2252 -9.8052 -8.5136 -0.4906 -2.5217 0.2247 1.8777 -0.2956 1.9936 1.5501 -1.0738 -0.1069 1.3587 1.185 -0.67 -0.9891 3.4402 -0.4479 -0.5989 -0.0702 -0.1459 -0.2968 0.5142 -0.092 0.1046 -1.1196 -0.9229 -0.322 -1.535 -0.5502 -2.0525 3.9146 3.6749 3.8187 -0.5039 -0.7676 0.0296 -0.2204 0.2267 0.5773 -1.5961 -1.2463 0.3833 -1.2981 -1.2779 -1.2739 0.0643 0.0333 0.3051 -0.0165 0.9236 -0.1123 -0.1624 -1.1884 0.0952 -0.0157 -0.0872 0.231 0.2035 -0.2339 1.4479 -0.9621 0.2802 1.4728 -0.9373 -0.1127 -1.2912 1.1151 -1.2418 1.1647 -0.7374 -0.0139 -0.2239 0.2833 -0.2365 -1.1629 0.6042 2.3834 -1.9168 2.4241 -1.8891 -2.2526 2.0381 -2.1592 2.1204 -1.5749 -1.0749 -0.9831 -2.131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090BE0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12679457586916477798 11181472 205 13840806796821779767 11186622 174 18341049700374869152 11315181 36 10881400929685215007 11408170 108 17774449270251363582 11638347 137 15195291906782563478 11719270 70 17988927773011833622 12166972 35 18131633408766435033 12236239 1 17775006821255981749 12592606 108 18410293618324178399 12645989 146 18410856590269277925 12760667 363 18409450246457209770 13073987 5 14117253723679749607 13782708 43 17823428269386999659 13862211 1 18411702071750515888 13914758 101 18272655628084214129 14170010 4 18342457062267694057 14216079 64 18411982430146928190 14251764 18 17967813834596967841 14251764 46 17632296778780616687 14347424 109 18202561800573980728 14617042 71 9439107776620828482 15183329 4 17894632530484410912 15188451 53 17846780689690980768 15849732 13 17917991681102586743 18222031 100 18413395337159257792 20567600 234 14764626426292056296 21267235 1 18408604738857747980 21521721 280 9007054664946625268 21781051 124 17604159202246836555 21792934 111 18410001140374712688 21792961 116 17604149238122864082 221357 26 18260827102845236388 22224240 67 10519984863869011853 23559900 14 18261674895066677704 23569917 315 18201726167194692167 23569943 247 17913503345774409014 249057 25 17774453771287016161 249057 3 18410854395630835535 28498 318 18333730204192189687 3004659 81 17749392551605302030 3103668 31 18114737110524850573 328311 84 18260833717701163243 335352 9 18408888455781052678 34797466 226 13470692568228652904 4340502 62 14692573208894459500 5085150 59 16988561342438287927 5265222 85 16154007832105898138 5283156 175 17418377991477760211 5758199 1 8646769997692422077 58902169 19 18271519901582277629 59755656 215 17967250879721254075 59755656 520 17822567309423757635 6394761 36 17822009805176922883 6438161 24 18040710356191797754 9663363 56 18335416868784284682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.67 23.94 1.98 1.17 23.64 1.56 -0.09 -12.98 2.4 -3.42 0.19 0.16 -0.25 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.529 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 5 2 7 6 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.62 11 0.65 12 0.03 13 -0.18 14 0.3 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.34 26 0.19 27 0.57 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.37 43 0.37 5 -0.57 6 -0.42 7 -0.63 8 -0.8 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 10 11 rings 6 12 15 16 17 18 19 rings 6 20 21 22 23 24 26 rings 27 0 0 0 1 1 0 0 1 2