5477494 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 17 16 8 8 8 8 8 7 7 7 7 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 2 2 2 2 3 4 5 8 8 8 9 9 9 10 11 12 12 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 26 5 6 7 20 14 21 40 10 14 15 11 12 29 13 17 13 14 28 16 18 19 30 31 32 21 22 24 33 25 34 21 23 26 35 26 36 27 37 27 38 39 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 12 9 13 14 28 3 1 11 -1 9 17 22 21 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 4.8998 4.3081 -1.9855 1.6728 4.2527 3.3817 5.7061 -2.9632 0.1873 -2.7471 0.7671 -1.1554 -1.7353 -2.058 -3.9958 -1.1986 1.8933 -4.2283 -4.8181 3.6627 2.3674 2.742 4.3589 -5.2682 -5.8582 3.8951 -6.083 -1.2177 0.7766 -0.2153 -1.1052 -1.8703 -3.6427 -4.6763 2.3946 5.3073 -5.4446 -6.4932 -6.8927 4.8351 -3.5961 1.5353 -1.8218 1.2081 2.6093 1.9865 1.3009 0.2744 0.2011 1.5952 -1.0161 0.2818 1.6284 -0.6079 -0.0544 2.8839 -1.0593 -1.3903 0.9453 0.1601 0.2059 -2.2673 -0.9817 -1.7218 0.6137 -2.1934 -0.7198 0.048 0.8731 3.1024 2.7605 3.7207 -2.2225 1.9955 -3.1761 -1.0505 -2.7598 1.3935 -0.9779 2.4063 -0.1035 -1.3599 1.0355 0.2141 -0.1322 -2.3856 -1.6832 0.5188 1.3949 0.8449 1.4444 1.9446 1.6536 1.1329 -0.3441 2.2524 0.8146 -0.692 -0.877 -0.5621 0.1472 0.7076 -0.6043 -1.5606 -1.7455 0.0318 -2.0874 3.0105 1.8898 1.8288 3.3343 2.0434 -0.3266 -0.6357 1.1857 -1.1288 -1.8276 -2.1559 -2.7636 0.6374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053947600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.3242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18125714582923866442 10692045 39 13479672236274178032 10928967 22 17274814792451594263 10940486 97 17266118505905452590 11069576 57 18270114609194113726 12403259 415 16805619048404584683 12616971 3 18269568151629460387 12788726 201 17988095378654194233 13782708 43 15195298482393201236 15003188 33 18335135363046665807 15510800 12 15553870209473943383 1813 80 16415471692917084393 18222031 100 16558742456057383701 193927 3 16200148837633933131 20775438 99 17482231171499579935 21033648 29 15864083060752884130 21223535 225 17387119871963483877 212916 134 13190336868558940737 21968339 14 18187641414920828524 23559900 14 18341038649339569154 24771293 8 18339932494811175106 2838139 119 16660911206766577637 3004659 81 18339629045600357067 312425 54 12103565325137832079 3178227 256 11312047739731944334 3388396 114 18339654412057424844 3459 39 13407067124437277143 439807 62 18342169004093283935 44317340 157 18333454244422803493 463206 1 17845638331602186335 495365 180 15285912520613060643 5104073 3 10303814302348369911 59682541 52 18335691733120836919 6086070 43 17095527284117671306 6669772 16 17340394226712831713 7471813 234 18341333271901918152 7808743 9 12396599398486866771 8863177 126 12895076227712211340 960060 61 18341325656444841151 999808 66 12247417674016081044 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.1 14.29 3.09 2.14 6.53 0.32 -0.35 4.32 -10.96 -3.41 0.48 0.72 -1.02 -3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 7 12 29 10 23 16 9 27 3 15 13 17 28 21 11 5 6 22 14 18 20 24 8 26 4 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.14 10 -0.51 11 -0.5 12 0.39 13 0.33 14 0.57 15 0.12 16 0.06 17 0.44 18 -0.15 19 -0.15 2 1.5 21 0.56 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 29 0.36 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.5 5 -0.68 6 -0.65 7 -0.65 8 -0.11 9 -0.58 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 2 5 6 7 anion 5 8 10 12 13 14 rings 6 15 18 19 24 25 27 rings 6 17 20 21 22 23 26 rings 27 1 0 1 1 1 0 0 1 3