72949747 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 13 13 15 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 29 29 29 14 16 17 26 29 8 12 37 7 9 15 30 8 14 10 12 16 11 31 32 13 33 34 17 14 35 36 20 21 18 19 19 22 23 24 38 25 39 27 40 28 41 26 42 26 43 28 44 45 46 47 48 2 2 2 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 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 6 7 9 15 30 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 3.2783 -1.1979 -3.132 3.6006 -0.5065 0.7039 1.3894 0.779 -0.7669 1.4288 2.9476 -1.2701 3.3786 2.7345 1.4838 -1.6205 -2.678 -3.0073 -3.5164 2.0466 1.6324 -3.8189 -4.837 2.7582 2.344 2.907 -5.1335 -5.6418 3.7142 0.6964 1.1608 1.0444 3.3355 3.3765 3.1065 4.4664 -0.938 1.9389 1.2019 -3.4464 -5.2569 3.1943 2.421 -5.7614 -6.6656 4.2965 4.2688 2.7354 1.4096 -1.4639 2.1083 -4.0752 2.3751 0.484 1.7782 2.6302 0.4069 3.8826 3.8263 1.3236 3.4293 2.129 -0.7426 -0.6794 1.2638 -0.7848 0.1504 -1.6127 -0.9925 -1.8339 0.0378 -2.7323 -2.1122 -2.9821 -1.9438 -1.0096 -4.2702 0.5091 4.0341 4.7448 3.0976 4.7994 4.2016 3.302 3.0394 -1.4311 -0.3278 -2.5757 0.7539 -3.4065 -2.2463 -2.7585 -1.0963 -5.1846 -3.4543 -4.4328 1.8518 1.8722 -1.6037 -0.8335 -0.8294 0.9181 0.4608 -0.392 0.4776 -0.9172 -0.8137 -0.3698 0.5863 1.0147 0.4472 1.0307 -0.8395 0.5401 -0.3604 1.3809 -0.9171 0.9895 -0.8128 0.9506 -1.3475 -0.4136 0.5359 -0.3638 -2.2425 2.0176 -1.9701 -0.3586 -1.5377 -1.0778 1.3141 0.6061 -1.4612 2.4468 -1.6611 1.691 -1.5141 1.6827 -2.421 0.8849 -0.7158 -2.3963 -2.7182 -2.7064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04591FF300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17751367402868873553 11421498 54 17916036826738287049 11477941 20 17766028025121507230 11488393 25 18337965557827392058 11513181 2 18338791317003963303 11578080 2 16155921999728337364 11582403 64 15098649030746847576 12422481 6 18053343761731973794 12553582 1 17976541606983814651 12788726 201 17469892077901687866 12839892 36 18050556640961954531 13140716 1 18264197024817789241 13149001 5 18045487634749930029 13257819 37 17827375567997468012 133893 2 18198085683824639232 13681431 1 18342179908476489216 14790565 3 17612034072282413165 14863182 85 18265055923407855036 15219462 58 17702953663908845699 15324884 4 17697851719370775490 15475509 8 17909548364247286293 17909252 39 18411427210495946400 1813 80 17773329945316523502 18681886 176 17830168361491375936 1979834 28 18341322409259707305 20028762 73 17691410028630926759 20600515 1 17977361864354719792 20775438 99 17903315326954838701 21133410 32 16302659566456493986 21344244 181 17981068593341498292 22033318 11 15021660732950745562 22182313 1 18334564742550678973 2260408 40 18060143106645717651 23559900 14 18334569123243156547 255183 313 17838017706915030336 3298306 158 18191589859301329340 4017518 198 18055641866168559300 4280585 95 18191860120535161474 4394409 98 14809135330799592287 4461854 278 17184213054106116635 44802255 64 17468504933021293012 46194498 28 18408601483304563159 5265222 85 17902519525508382276 59755656 215 18188486994474729768 6669772 16 18128262384105300772 70251023 43 18339938025637178883 9709674 26 18334004013253455753 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.35 9 5.47 1.59 11.96 1.11 -0.08 3.86 -0.96 -9.43 -2.5 -0.87 0.74 2.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1277.826 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 0.14 12 0.11 13 0.06 14 0.49 15 -0.14 16 0.47 17 0.47 18 0.09 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 37 0.4 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.6 6 0.42 7 -0.12 8 -0.04 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 15 20 21 24 25 26 rings 6 18 19 22 23 27 28 rings 6 5 6 7 8 9 12 rings 6 7 8 10 11 13 14 rings 6 9 12 16 17 18 19 rings 29 1 0 1 0 0 0 0 1 1000