22692820 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 17 17 8 8 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 26 27 27 27 28 28 28 22 24 21 27 25 28 9 10 13 11 12 14 13 24 18 24 11 29 30 12 31 32 33 34 35 36 15 16 17 18 19 22 37 23 38 20 21 39 25 40 25 26 26 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 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 6.8635 -1.6047 -3.774 -5.9647 0.2612 2.6684 -0.6809 -3.0709 0.8891 1.1509 1.7398 1.9941 -0.8807 3.9936 -2.1367 4.6822 4.6356 -3.2347 -2.3201 -4.5081 -3.6037 6.0127 5.9661 -1.8032 -4.6988 6.6546 -2.5966 -6.6342 0.1265 1.5117 1.7956 0.5601 2.1994 1.0819 1.3194 2.6606 4.2145 4.1653 -1.4399 -5.3775 6.4698 7.6918 -1.9572 -2.0568 -2.9197 -6.0849 -6.7515 -7.6266 -1.367 -4.809 2.8152 1.1228 -0.2578 1.1812 -2.3874 -2.6572 0.2324 -0.439 1.4764 0.8181 -1.0589 0.8475 -0.4588 0.0043 1.3592 -1.3257 0.9317 -0.762 1.4678 -0.3271 1.0278 -3.1156 0.6197 0.1845 3.6113 1.2657 0.4889 -0.5647 -1.3098 -0.6321 1.8127 2.2966 1.6428 0.7186 -0.4384 2.0542 1.5558 -1.4107 1.4342 -0.0633 3.5275 3.3931 4.6559 1.9487 0.2916 1.6843 -1.6316 0.3807 -0.0802 0.1646 -0.0634 -0.1968 0.1483 0.2967 1.177 -1.2216 0.8976 -1.4436 0.0583 0.0602 0.0799 -0.8118 1.1879 0.2043 -0.0156 0.2297 0.0123 -0.5562 1.4437 0.2632 0.1352 0.5716 -0.2037 -1.0865 1.9223 1.6024 -1.0513 -2.125 1.8287 0.5807 -1.7128 -2.3056 -1.6851 1.8745 -0.1166 0.3263 2.3159 0.7823 0.6818 -1.1316 -0.2633 -1.7421 -1.5719 -0.8982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015A43D40000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.9543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18340211791632870417 10319926 262 18411981399301886818 10411042 1 17833269002115642627 10835480 77 18130221670760546360 11045977 3 18202284723669745206 11796584 16 18411418449665152178 12107183 9 18261664888467630792 12128747 34 18129105528971264924 12236239 1 17458345268568727676 12596602 18 17023191568792385273 12838862 33 18336529548766778037 13009979 54 17897172535435786166 13402501 40 18201998837150224777 13583140 156 17773875475425501530 13782708 43 17773880981083620807 14117953 113 18187923950765654709 14856354 85 15936700310604486002 15042514 8 18191874633340703835 15131766 46 15431750794102911758 15183329 4 18409452449527434776 15230672 131 18263085410558241974 15348495 7 18271803596888105944 15537594 2 17385999573078837282 15927050 60 18411416207170776451 17349148 13 14908187473450294056 17818456 19 18261398883636312948 17844677 252 18336550520891306040 1813 80 16805038519777820358 19301679 30 17902522819110313154 19958102 18 18410290277118794486 20554085 129 18200293460603485219 20567600 254 18409161083378367189 20567600 75 18131072628282642060 21033648 29 18341883082997149416 21279426 13 18343588434538164142 21796203 349 15822454128975870617 21859007 373 18187631479892074108 22122407 14 15575008234302619101 23402539 116 18341044207369894269 23559900 14 18343585174863403072 3004659 81 18335708248124372068 3298306 158 18273218586443402014 3383291 50 18410293653390876915 350125 39 18336265635530817851 4015057 19 17131823309200462000 4073 2 18338797931490884570 4144715 1 18267026252898402448 44062 13 18340211902996214030 508706 21 18340488962598890662 5265222 85 18265066889261020326 5283173 99 18342741784857229496 5385378 56 18337678486334448939 559249 180 18335137613720701338 56616090 46 18411421704527656390 59755656 215 18410575046219487086 59755656 520 18335695044846693935 6009941 240 18341327886097370490 7226269 152 18202285809610896880 9981440 41 18334299726194595739 9995097 60 18273216400473261926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.3 16.27 3.71 1.17 14.46 3.59 0.15 -4.68 1.94 -5.25 -0.44 1.65 -0.11 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 11 34 33 25 7 36 17 22 13 32 24 12 35 29 6 37 16 15 10 31 19 2 14 21 18 5 20 9 30 26 28 23 3 1 27 4 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.41 14 0.1 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.18 23 -0.15 24 0.8 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.84 6 -0.84 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 6 cation 3 5 7 13 cation 3 7 8 24 cation 6 14 16 17 22 23 26 rings 6 15 18 19 20 21 25 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 18 24 rings 28 0 0 0 0 0 0 0 1 1