59297023 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 15 8 8 8 8 8 8 8 7 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 4 4 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 21 21 22 24 24 2 3 5 19 10 11 13 35 18 22 24 23 24 12 18 30 11 12 25 13 26 14 27 15 28 15 16 29 17 20 18 21 31 32 33 22 34 23 36 23 37 38 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 3 5 19 3 1 10 2 12 11 25 2 1 11 3 10 13 26 1 1 12 9 10 14 27 1 1 13 4 15 11 28 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 -3.9532 -3.4189 -3.3655 -2.3133 -3.5123 1.2942 4.3767 5.2204 -0.5197 -2.5637 -3.1014 -1.1173 -2.1467 -0.2259 -0.6975 1.214 1.7225 0.8311 -5.707 2.0851 3.0752 3.4104 3.8914 5.5214 -2.6832 -4.0668 -1.1194 -2.3947 -0.0187 -1.142 -6.1796 -6.1479 -5.9457 1.7433 -1.768 3.4795 5.9117 6.2952 -0.3749 -1.2704 1.0592 2.2628 -0.8194 -3.1481 1.8107 -0.4091 -1.8005 -0.4632 0.9631 -0.6533 2.0551 0.5471 1.7492 0.2903 -1.0155 -2.0875 -0.2627 1.2899 -1.3172 0.9631 -0.3028 0.9341 -0.7854 1.0612 -0.9179 2.9923 2.5827 -2.5347 -1.2325 0.4642 0.046 2.2983 3.0266 -2.3093 0.8963 1.3477 -1.3778 -0.1254 -0.8763 2.4002 -2.7382 1.3024 -0.9635 -0.5596 0.8984 0.7147 0.5336 0.2194 0.9989 0.4004 0.7728 0.1677 0.3848 0.8939 -1.1185 -0.3015 0.1642 -0.5145 -0.2868 -0.9892 1.7554 1.0452 -0.847 0.487 0.937 1.2237 -1.2973 -1.8062 -0.0973 -0.5122 2.6559 0.3343 -2.0127 -0.3323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0388CCFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.8859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.309 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 15983677044128452309 10498660 4 17967814963714593292 10688039 33 16955649819444619115 11543360 7 17203610406498572588 11796584 16 15554447418265255775 12035759 4 18411411791684939419 12236239 1 18343021064488200485 12553582 1 17774703334746030799 12670546 177 18411415120147288383 12714826 92 15985385573144009893 12730499 353 17894629245314665731 12788726 201 17988639645757846569 12969540 114 17822281422850430830 13009979 54 17911506602292345267 13224815 77 18341890783899293456 13540713 5 18196651783386687123 13583140 156 16226053322715041032 13911987 19 17895770589660115724 14931854 50 18411418410123970172 15842332 3 18126283034845523099 16752209 62 17917137313418135639 17349148 13 18409161100289042050 1813 80 12319463220580436480 18186145 218 18260560995741077766 19784866 140 18273209816256748695 19862831 5 18410570690948516997 200 152 18343017800407975069 20300324 65 18060143136736790256 20645477 70 17749665186880279146 20775438 99 16475674562896117015 21033648 29 16371008546370005868 21033650 10 17700448873516051292 21637258 2 15626501705220427021 22393880 68 18409157805616648461 231179 274 17167577194195167158 23402539 116 18342461443530098444 23557571 272 16630526206774404417 23559900 14 18268154326644434104 23569917 315 18261111864137366306 25147074 1 18269553828092902283 266924 1 18269835328997659041 2838139 119 16516228726034734815 2871803 45 18411134740387185701 335352 9 18187367624015442750 394222 165 17458890587860773818 4098825 35 17823123537668419269 474 4 18260276222092372944 5104073 3 18335431166609315480 57096353 35 18413108368212318620 603831 33 18343295946874520087 633830 44 18266197062217060998 7495541 125 15769770286839197376 7970288 3 17417236775538751983 9709674 26 18270699609804479310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.69 10.32 2.33 1.56 2.93 0.49 0.3 -1.39 5.97 0.36 -1.17 -1.67 -0.12 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.24 10 0.28 11 0.28 12 0.44 13 0.42 14 -0.17 15 -0.29 16 0.03 17 0.09 18 0.54 2 -0.55 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.56 29 0.15 3 -0.55 30 0.37 34 0.15 35 0.4 36 0.15 4 -0.68 5 -0.7 6 -0.57 7 -0.36 8 -0.36 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 2 3 10 11 rings 5 7 8 22 23 24 rings 6 10 11 12 13 14 15 rings 6 16 17 20 21 22 23 rings 6 9 12 14 16 17 18 rings 24 5 4 1 0 0 0 0 1 2