42427883 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 7 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 30 31 31 32 33 33 33 34 34 34 35 35 35 12 13 17 23 16 52 28 33 29 34 28 8 9 10 36 11 14 37 12 38 39 13 40 41 15 16 42 43 44 45 21 22 17 19 18 20 20 24 23 28 27 25 46 26 47 30 31 48 29 49 29 50 32 51 53 54 55 32 56 57 35 58 59 60 61 62 63 64 65 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 7 11 14 37 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -1.1172 2.7036 1.2907 -1.4161 -4.5204 -1.0809 -0.5219 -0.5294 -1.9161 0.2204 0.8207 -1.8055 0.2204 -1.6029 1.2271 1.7034 2.496 2.9825 0.6411 3.407 -2.721 -1.4655 1.5765 3.8708 -3.7015 -2.446 4.6818 -0.6579 -3.564 1.5909 5.138 5.5414 -2.7359 -5.6367 -2.6733 -0.044 -0.845 -2.4083 -2.4639 -0.3089 1.2426 -1.2918 -2.8058 0.7755 0.7011 -2.8634 -0.622 3.6249 -4.5476 -2.3353 5.009 1.6905 1.0652 2.6145 1.1005 5.8148 6.528 -3.3484 -3.1956 -6.2957 -5.3304 -6.2163 -2.0581 -2.2139 -3.6744 -4.1012 2.6655 -2.5942 3.2596 -0.3458 1.7672 -2.1919 -0.8297 -2.7489 -2.2042 -0.3653 -4.1428 -3.6262 -0.6995 0.9733 -1.2935 1.3329 -0.9172 2.162 0.427 0.1045 -1.3847 3.1563 -1.8392 0.2231 -1.2663 0.8317 2.3489 -0.4623 4.5927 -1.4362 -0.107 3.5336 0.4934 4.6843 -2.8439 -0.2079 -2.8342 -2.0719 -1.5261 -1.853 -4.8342 -4.5465 -4.3063 -3.6516 0.6111 -2.0297 -2.8909 0.8573 -1.8047 1.8634 -2.9984 4.7924 4.966 5.1624 -2.164 0.1957 3.8095 2.654 0.4714 1.5352 0.1108 4.4258 5.5632 4.9528 3.2333 0.0402 -0.5595 0.6609 -3.4186 2.3812 1.2218 0.59 1.3886 2.5376 0.1367 1.9826 3.0726 -0.4875 0.27 -0.437 -0.1737 -0.8806 0.78 -0.7538 -0.2654 -1.6947 0.6165 -1.455 -1.2502 -2.6795 -1.1898 1.3595 -2.4573 0.9332 -1.8882 -1.7562 1.1431 -3.1258 2.1249 0.5883 1.4216 0.4182 2.0534 3.2163 2.3747 1.3037 2.1689 2.4155 4.0556 0.6814 -1.904 -1.571 -1.0084 -3.6169 -1.093 -1.3454 1.8722 1.0388 0.138 -2.3272 -2.095 0.279 1.604 -4 -2.9824 -2.2788 2.9929 1.6605 2.4736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028765EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.034 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17749398052862653815 10675989 125 18196909224186410309 10721379 63 17172909649333354383 11115154 58 17774993592952402421 11297750 10 17755316895637976722 11445158 3 16954551179652765341 11578080 2 17751935854495923484 12156800 1 17341218529815483979 12160290 23 17553805818097845892 14279260 333 18194696873794804990 14400156 260 18053652591546069017 14790565 3 17338175004738068736 15274700 242 18189906305647308338 15324884 4 16746773499730181499 15629462 23 18271536329363133847 15775530 1 17686334678245082503 17909252 39 17703497865929079652 17980427 26 17611485041884883595 19319366 153 17830191116000587713 20775438 99 16982326114944276391 21033648 29 17821719572334862525 22182313 1 17905047306902879876 23419403 2 18048331229580673758 23559900 14 17273107285326924967 238 59 17193736997801854805 25222932 49 17472456191259175841 3380486 145 17767130065915027726 376196 1 17476598407378641261 38695281 34 17267520387109713273 44802255 64 16661230082525100598 57527295 17 18337942484804785454 57527585 103 18190467249259983200 59755656 520 17825697494125499686 70251023 43 17917143996102386149 9658208 31 17895743132108395271 9981440 41 17263255819712988840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.09 8.29 5.77 3.4 3.7 3.45 -0.1 0.37 -10.08 -2.31 6.75 -4.04 -2.88 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1496.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 8 6 7 3 9 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.28 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.53 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 36 0.45 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 2 15 17 19 23 rings 6 1 7 9 10 12 13 rings 6 11 15 16 17 18 20 rings 6 14 21 22 25 26 29 rings 6 18 20 24 27 31 32 rings 35 1 1 0 0 0 0 0 1 2