70456124 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 8 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 22 9 5 9 23 13 19 22 20 22 6 7 8 24 25 26 27 28 29 30 31 32 11 12 13 17 14 16 14 15 20 33 18 34 18 35 21 36 37 21 38 39 40 41 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 1 2 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 3.8734 2.8242 -3.7463 -2.9109 4.0103 5.0798 3.6505 4.5381 2.8645 -2.1156 1.5702 -0.8447 -2.5379 0.3708 -0.8609 1.554 -2.9271 0.3385 -4.5727 -2.0546 -4.1916 -3.9121 1.9658 5.9234 4.6777 5.5015 4.5219 2.8745 3.2626 5.3888 3.7631 4.8802 0.3581 -1.7978 2.4775 -2.6677 0.3258 -5.4988 -1.1344 -4.7977 -4.7789 1.3257 -0.7325 -1.1304 -2.5609 -1.5421 -1.1516 -3.0225 -1.2974 0.6493 0.6582 1.3314 1.3341 -0.5948 0.6945 2.6105 2.608 1.2465 3.2474 -0.5177 -1.4987 0.6551 -2.3121 -1.2208 -1.8514 -1.1766 -0.1562 -3.6675 -3.3254 -3.2208 -1.9538 -1.5002 -0.2699 -0.2826 3.1234 3.1187 2.1881 4.2401 -1.0123 -1.4426 1.1756 -2.9436 -0.2721 -0.0804 -0.1106 1.3808 -0.2916 0.7351 -0.1202 -1.7091 -0.0901 -0.2447 0.1681 0.0928 0.3114 -0.1506 0.6551 0.7303 -1.1581 0.974 -1.0441 1.2315 -1.5731 0.5654 0.1515 0.6973 1.7548 0.5699 -0.2781 -0.8329 0.8859 -1.9266 -2.4577 -1.8662 -0.6267 0.8589 0.9903 -1.6348 1.4143 -1.31 1.7955 -2.3047 0.4233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433133C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.2496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16515686590163035091 1100329 8 17113251144757653731 11595378 159 14261353544125386538 11796584 16 18041265621641384064 12363563 72 18273219672789968276 12506688 2 18411704300654036744 12553582 1 18340502066480274442 12596602 18 15410600510995142534 12623949 98 17762641859467010939 12760667 363 18341612551512166710 12788726 201 18052533275016372177 12892183 10 12607405498504812980 13533116 47 18128259089791342979 13544592 145 18261944220203140261 13544653 18 18342457049599278044 14251740 79 18116432548795269507 14251757 17 18261387858117497971 14790565 3 17547010728257859673 14866123 147 18053667962922252545 14910302 57 17894897525708355052 14931854 50 18188769427287533982 14932701 244 14059853886307294618 14950920 106 13757779370678013198 15163728 17 15504596528025853543 15352361 1 18412261710078703002 15635459 17 18265895933032180154 15880784 105 16773504491596057198 193927 3 18201728319009041622 20403669 9 18341615897312990878 20645477 70 18200588210812502037 20693207 138 18334289890049789149 21250096 35 18341609291779656126 21279426 13 18409441458975403325 21344244 181 18122320610579758535 221490 88 18336829800617222496 23175994 123 18342458140789970613 23526113 38 18338784706632614721 23559900 14 18335131025209227020 3004659 81 18187079534192717702 312425 83 16950569831237634126 339767 52 18336533925042774250 3421961 26 18270680994867598912 3729539 64 18116985582207573407 38570 142 13828693619237764746 4280585 95 18114736050199787468 46194498 28 17678462093649539893 463206 1 18340204214688470647 4921388 177 16732991946177593883 5283173 99 18188479186398571052 5309563 4 18343026617923553959 5365585 94 18268723709741563782 633830 44 13190610594971557069 9709674 26 18263074582316966775 9862886 166 18259980466623741946 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.94 10.23 3.52 1.26 4.56 0.56 -0.23 -7.57 -2.77 0.7 1.31 -0.53 -0.24 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 940.871 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 17 18 29 31 22 3 10 36 6 30 28 19 14 33 11 26 5 12 35 8 15 21 24 34 25 9 23 4 37 16 13 32 2 20 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 10 0.02 11 0.09 12 0.03 13 -0.2 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.73 20 0.08 21 -0.15 22 0.04 23 0.37 3 0.33 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.3 9 0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 donor 3 3 4 22 cation 4 5 6 7 8 hydrophobe 5 3 4 13 20 22 rings 6 11 12 14 15 16 18 rings 6 3 10 13 17 19 21 rings 22 0 0 0 0 0 0 0 1 2