2802444 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 44 45 17 8 7 7 6 6 6 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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 26 19 24 26 4 5 9 7 6 8 27 7 28 29 10 11 12 13 14 15 16 17 30 18 31 22 32 23 33 20 34 21 35 19 36 19 37 24 38 24 39 25 40 25 41 42 43 44 45 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 5 3 6 8 27 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 33 34 35 36 37 38 39 40 41 42 43 44 45 -3.9371 6.5593 -0.9297 0.3031 -0.9868 0.4918 1.1114 -1.7199 -2.0073 2.5253 -1.809 -2.3139 -3.3187 -1.8568 3.3214 3.0849 -2.4948 -2.9994 -3.09 4.6772 4.4407 -4.4159 -2.9539 5.2368 -4.2335 7.3147 -1.4458 0.7133 0.8446 -1.3379 -2.2489 -3.5172 -0.8748 2.9286 2.4869 -2.5517 -3.4582 5.2383 4.8712 -5.4117 -2.8123 -5.0876 6.9551 7.3474 8.3442 4.4928 -0.0303 -1.0418 -1.2733 0.1839 0.5433 -0.3935 1.2572 -1.8163 -0.3003 1.2095 2.3024 -1.4772 -2.9899 0.6658 -1.176 2.2109 3.3038 3.2581 0.7562 -1.0856 -2.2659 -3.7788 -0.1196 -3.4168 0.9815 -0.0078 1.5934 0.2732 0.4385 2.3486 -0.6097 -3.3074 1.3615 -1.9371 2.1666 4.1137 1.5281 -1.77 -1.9882 -4.6756 -4.0319 1.9843 0.8139 0.9089 1.5892 0.7283 -0.5722 -0.039 -1.3698 -1.5398 -0.5396 -0.633 -0.2318 -0.211 0.7568 -1.338 -0.6429 0.545 -0.8262 0.7193 1.4443 -0.6503 0.7408 -0.511 1.0346 -0.2972 0.8906 0.4194 0.4695 0.0639 -2.3479 -1.3316 -2.5411 1.3576 -2.4217 -1.2654 0.8894 -1.561 1.2135 2.5291 -1.2117 -1.0266 1.7605 -0.6302 1.4866 0.7373 0.318 -1.018 0.4298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AC30C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18055358191250993941 10319688 45 18054499477075840822 1100329 8 18409453618038601381 11101153 10 18192153917952736820 11578080 2 16987182468888865095 12107183 9 17975968770648999370 12390115 104 18411142403299853956 12516196 113 18194681707721878699 12788726 201 18337684125373287719 12930653 34 18341333314440667190 13004483 165 18265614467057159227 13073987 5 18411411831347057970 13134695 92 17909830174236714647 13140716 1 18266466597300999579 13540713 4 17844827918280201254 13583140 156 17775275063465015586 13631057 29 18262794189677744234 13955234 65 17185894792127610185 14068700 675 18189331458033122558 14178342 30 18335989696614361062 14565420 104 17766854823194924801 15338160 23 18342463655137848520 15842332 3 17750819759904186516 17844677 252 18413110593849221204 18393751 57 18120100481290488841 19246450 95 17109008155746831296 19301679 30 18338528511871130627 20600515 1 17770524202438831387 21033648 29 17417513775480571786 21120745 212 18193015908924413669 21236236 1 18410289216325305702 21304303 172 18342461499908141523 21756936 100 18130782300830130140 21796203 349 17468511512083496003 22182313 1 17703524215864553966 22956985 138 17256805027879410699 23522609 53 17896060797223340940 23558518 356 18335711489960342159 23559900 14 18044081569889086350 23845131 108 18121787119563809673 249057 25 17894632604532784636 25147074 1 17895770589907860228 283562 15 18409442601052134043 3380486 145 17168418264692681340 3418910 222 18190465059814157988 350125 39 18337952398010823108 394222 165 16979275679363778465 4058900 60 17695074301238399529 4258327 124 18113626672331046124 4409770 3 18334565863917198591 497634 4 18186795903211074790 5104073 3 18336249177759556690 5219985 9 18265895955193305879 57634706 229 17985845747519756264 5924683 9 18334292076251127482 59755656 520 18195248814891730764 6009941 240 18200872856572264402 6677587 24 15728623044250066445 7226269 152 18411412917678462639 7288768 16 17985271776827803089 7808743 9 18341331076910437936 79837 15 18266745671285431921 81228 2 18338818766097662559 9658208 31 18054532221768562957 9849439 229 17911248212754762001 9981440 41 17559662954323133647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.11 12.5 4.93 1.33 26.75 1.31 0 1.39 3.13 -11.77 2.08 -0.62 0.73 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.646 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 6 5 7 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.28 3 -0.43 30 0.15 31 0.15 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 -0.49 40 0.15 41 0.15 42 0.15 5 0.51 6 0.06 7 0.3 8 -0.14 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 acceptor 5 3 4 5 6 7 rings 6 10 15 16 20 21 24 rings 6 8 11 12 17 18 19 rings 6 9 13 14 22 23 25 rings 26 1 0 1 0 0 0 0 1 1