53383122 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 8 8 7 7 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 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 10 12 9 11 12 10 16 39 13 14 7 8 9 33 8 34 35 36 37 10 38 13 15 14 17 18 19 40 20 21 22 41 23 24 22 42 25 27 26 28 43 30 44 31 45 29 46 29 47 48 49 50 51 52 53 54 32 55 32 56 57 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 3 6 10 38 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 46 47 48 49 50 51 52 53 54 55 56 57 -1.5169 1.0894 0.4714 -2.4157 2.6933 -0.2361 0.1581 -1.1214 -0.6799 -1.5885 0.7277 1.28 1.8271 2.4815 -0.0856 -3.3863 2.097 3.448 0.1929 -3.2685 -4.4604 1.284 4.1304 3.6745 -4.2251 -5.4169 -2.1292 -4.6141 -5.2992 5.0394 4.5834 5.2659 0.3067 0.9791 0.0862 -2.0518 -1.1612 -1.2934 -2.0678 -0.9504 2.9512 -0.4428 1.5033 3.9674 3.1467 -4.1493 -6.2583 -2.1238 -1.171 -2.1977 -5.6617 -4.3271 -4.0277 -6.0439 5.5716 4.7593 5.9738 -0.8843 -0.9282 1.0782 0.2008 0.6685 1.4755 2.8446 2.2254 1.2884 0.0737 1.9896 -0.0387 1.7474 -0.1608 3.1072 -0.7196 2.6184 -1.2642 3.968 -1.2758 -1.0705 3.7234 -1.377 -2.1914 -2.1829 -1.9775 -0.92 -0.492 -2.5337 -2.4171 -3.2314 -3.3443 0.6377 2.918 3.6758 2.6404 1.8833 2.1463 0.8362 3.38 2.4385 4.8298 4.3915 -0.6585 -2.1169 -2.6253 -2.2628 -1.5292 -1.0889 0.1291 -0.5279 0.5639 -1.0602 -3.2402 -2.5044 -3.9539 -4.154 1.9351 1.4695 0.4547 0.0578 -1.2364 2.7441 3.2149 3.6959 1.3252 1.1699 -0.6059 0.6486 -1.4369 -0.2654 -0.8544 -0.405 -2.5023 -0.0593 -1.9176 -1.6788 0.4126 -2.743 1.152 -1.0764 -2.135 -0.0435 -2.5781 1.7819 -1.3173 1.3462 -0.8823 0.329 3.1637 3.9176 2.5244 3.3284 4.7229 1.0591 -0.6572 -0.2646 -3.1512 -2.0996 -3.5703 1.9511 -2.0237 -3.1248 0.5826 -3.4886 -2.0751 -2.8843 2.1035 1.8174 2.5094 -1.6722 2.2889 -1.6739 0.4801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FD200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.8609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18265345082102261461 11377469 6 18266195957988648746 11497681 19 18343021057054105878 11552529 35 17843401778937693290 11578080 2 18199729449625258945 11720765 8 18188759647636373717 11763715 3 17987820565182166120 12422481 6 17845662421609291983 12788726 201 17701291137597163633 13009979 54 18202014195968774694 133893 2 17899169171759646832 13583140 156 16054897673790119746 13636023 20 18042945692741754994 13782708 43 18123462784202243682 13899415 180 18187921746993308894 13911987 19 17389700628171244740 14068700 675 18342739581375391842 14114206 34 16516251695652273836 14674994 50 18124033421065131341 15320294 125 18057058917149200451 15878777 1 10975410882012894152 17909252 39 18188485894968741140 1813 80 18410013212989484182 19315092 285 18342735222379011216 19319366 153 17839186560161584623 20505436 4 17189604822757549616 20775438 99 17610607988521415699 21344244 181 17040627293688979556 23536364 44 17459179681909091399 238 59 17825114967167818245 25222932 49 17129856377287313799 3027735 51 17973436599095648338 3552219 110 18343865528985375458 376196 1 16665987900786504701 437795 70 17903036051270091037 46194498 28 17823407374497627127 463206 1 18202281437609288023 469060 322 18117284653422644154 484985 159 17554605098225880870 5080951 261 17908967821949954930 5081480 168 17676492761081769231 57527293 21 18049174268054092030 57527573 199 15178086039750050822 59025328 239 18333729134961819172 5969126 39 18115302260212923246 613672 6 18040996224572289026 6677587 24 17107020685173376549 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 631.86 10.19 4.76 3.39 2.75 2.32 -1.33 -15.94 1.01 -3.49 2.12 0.97 3.37 -3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1390.876 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 32 31 35 27 7 19 33 28 44 37 26 34 21 39 42 36 17 25 24 15 40 18 30 22 45 23 14 41 29 13 4 5 11 38 20 12 8 3 9 10 6 43 1 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.57 10 0.57 11 0.12 12 0.63 13 0.18 14 0.36 15 -0.15 16 0.12 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.19 7 -0.2 8 -0.2 9 0.46 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 11 13 15 17 19 22 rings 6 16 20 21 25 26 29 rings 6 18 23 24 30 31 32 rings 6 3 5 11 12 13 14 rings 32 1 0 1 0 0 0 0 1 3