53015574 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 16 8 8 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 20 15 19 11 18 6 11 30 13 18 20 7 8 21 9 22 23 10 24 25 10 26 27 28 29 12 14 16 14 15 31 17 17 32 33 19 34 35 36 37 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 3.6742 -1.6529 5.5726 -2.7473 3.2843 -4.0864 -4.5521 -5.1122 -5.0249 -5.4242 -1.6014 -0.3221 2.0893 0.8381 2.1384 -0.2558 0.9713 4.507 4.4732 3.2309 -4.1075 -3.7755 -5.4009 -6.026 -4.7618 -5.8558 -4.211 -4.8442 -6.4831 -2.6485 0.7482 -1.1255 1.0069 5.4985 3.9561 4.2267 2.8155 2.6211 2.1529 -1.909 -0.9553 0.0184 -0.9057 -0.5095 -1.0864 0.5845 0.125 1.182 -0.7244 -0.0416 -0.1389 -0.7716 1.2571 1.3353 1.9832 -0.3339 1.0923 -2.3545 -1.2721 -1.6471 -1.7611 0.1384 1.3434 -0.1327 0.5079 2.0979 1.4478 0.9506 -1.8471 1.937 3.0604 1.4447 1.134 -2.8037 -2.5804 -2.8032 0.2023 0.9912 -0.5684 0.3096 -0.1365 0.3977 -0.933 0.6689 -1.732 -0.7021 0.6159 0.5011 0.1044 0.2294 0.2749 0.6667 0.5597 -0.5134 -0.9963 0.0602 1.1834 -1.4629 -0.7665 1.0806 1.3758 -2.3963 -2.3587 -0.8637 -0.7843 -0.0793 0.0987 0.9133 0.7081 -1.1464 -1.9608 0.0059 1.0474 -0.7301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0328F41600000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.2452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.465 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18411984693494219576 11595378 159 14490459860031067269 11796584 16 15913608363477487695 12236239 1 17418375796089913580 12403259 415 18186237347135719321 12670543 26 18408325466972465564 12916748 109 16008751294946168933 13167823 11 17988923409567153423 13668630 136 17346599686009067255 14251752 14 17749104444508158814 14528608 73 18343584079013759380 14573314 32 18260546731891151829 14848160 23 13398628342740153333 15099037 51 18412546509159673183 15183329 4 18411135814529975381 15196674 1 18340209686322967483 15475509 35 13901920960176229292 15788980 27 16917350350957394477 17349148 13 16343710966723022759 17834072 33 18201720682145758325 17834072 8 18411417298207364477 17959699 21 18113902666934293460 1813 80 13398633878683895105 18186145 218 18333724733026126073 18222031 100 17417817227599272204 19377110 9 12035453826845196445 19489759 90 15267345089883692827 200 152 17775288274377963585 20369508 70 18130785681254060080 20612939 158 18411702101340929557 20645477 70 18272941543724786246 21033648 29 17894624877369887781 21267235 1 18341627992341615034 21279426 13 18337673018661817293 21637258 2 15841283545491378380 221357 26 18411409614811974685 22289505 5 18408318865618456556 22393880 68 18129660931971191471 23402539 116 18060421296383623377 23402655 69 18413387635950456753 23559900 14 18410012178213472184 2871803 45 18409736140849714434 29717793 49 17632582634339139356 3004659 81 18261394425713323994 3009799 131 18409727357641691592 32948 21 18260547818301567228 34934 24 18341047518995362186 4072396 5 18336816555602577426 495365 180 18201150061750044416 5104073 3 18410296951345141859 5283173 99 18335136453910804213 542803 24 14851604388364936021 543358 83 18411704270452057242 59682541 52 18270099250801701679 633830 44 18260820493549573803 7471813 234 17346880069711202512 960060 61 18342740723651758060 9971528 1 18272645770649239424 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.74 12.96 2.05 1.06 7.45 0.01 -0.27 -0.19 -4.68 -1.9 0.24 0.93 -0.02 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 826.458 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.5 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 5 8 17 11 4 26 18 13 7 12 1 9 10 22 15 2 20 19 21 27 25 14 3 6 16 24 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.33 11 0.54 12 0.09 13 0.12 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 0.57 19 0.29 2 -0.57 20 0.3 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 4 -0.73 5 -0.48 6 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 donor 5 6 7 8 9 10 rings 6 1 5 13 15 18 19 rings 6 12 13 14 15 16 17 rings 20 0 0 0 0 0 0 0 1 4