49783216 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 35 8 8 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 12 14 10 11 12 7 14 31 14 16 37 8 9 22 10 23 24 11 25 26 27 28 29 30 13 15 32 33 34 35 36 17 18 19 38 20 39 21 40 21 41 1 2 2 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 1 1 1 2 1 1 1 2 1 2 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 -7.893 5.9633 -1.2912 3.8122 0.2695 -1.9103 1.4063 2.4191 2.0706 3.211 2.8616 5.184 5.7202 -1.0197 7.2058 -3.2989 -4.0364 -3.9308 -5.4057 -5.3001 -6.0376 1.0292 1.9155 3.1248 2.7605 1.3247 3.979 2.5612 2.1897 3.3581 0.4227 5.2182 5.5288 7.748 7.5973 7.4368 -1.5216 -3.5561 -3.4284 -5.966 -5.7785 -0.6598 -0.3062 1.6607 -0.2586 0.5734 -0.1358 1.3709 1.5109 0.7936 0.2252 -0.4811 -0.5017 -1.0338 0.7828 -1.275 -0.2576 -1.2432 0.6079 -1.3631 0.4881 -0.4974 2.3718 1.8099 2.3118 1.5447 0.5896 0.4044 -0.5708 -1.2892 -0.8138 -0.2192 -1.9762 -0.3048 -0.3506 -1.6662 -2.0047 -0.8008 -1.924 1.3945 -2.1363 1.1701 0.4942 -1.0909 0.8387 -0.2141 -0.4748 -0.5396 -0.0766 -1.2199 1.1788 -1.4577 0.8817 -0.1546 1.1506 0.023 1.0372 -0.2994 -0.9555 0.5935 -0.7188 0.8302 0.174 0.1674 -2.1467 -0.9634 1.5852 1.9559 -2.217 -1.8389 0.5694 1.7947 -1.0903 1.3925 1.9446 0.8101 1.9819 0.2534 -1.2035 -1.6536 1.1383 -1.2382 1.5286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7A1B000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.6326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16200142202025531722 10299344 5 18186523202631042171 10354089 29 12463572880912036508 10591671 39 11386376928180132097 106641 1 16487247798718749170 10670039 82 12757139156707522247 10753850 27 18186798071874062120 11724838 91 12967120632111275029 12236239 1 18334580135281152401 12596602 18 16200430269371294754 12616971 3 18130786810888364485 12670543 26 14490468660656445840 12730499 353 14634870851036880856 13073987 5 16414929539047448083 13403585 85 16272209669876586905 13533116 47 18334012822263548024 13668630 136 17458064876435485371 13685833 64 18259984876916838602 13862211 1 18260264131917787562 14123256 10 12468355765372979419 14251752 14 18187360996126498517 14251764 18 17489870466519308425 14341114 176 15770058324525929730 14528608 73 11386369261552537423 15183329 4 14851599951816778064 15348495 7 16558458794394031211 15716309 27 18342173371093146499 19489759 90 17060342920855929387 19784866 140 17022900138202580868 19784866 240 18186802461262060264 200 152 17894632539148341260 21095086 128 17385728024267517307 21150785 3 12757150199827627443 21267235 1 18409169904528938881 21521239 73 16081365220788535122 21637258 2 18333723607602288928 21792934 111 17775564243950848057 22061861 79 16732700553889339695 221357 26 16008745814177626620 22224240 67 15195277634384484676 22956985 138 17906735800809470726 23035841 295 18408885140019015675 23522609 53 18119278157797903540 23559900 14 17241333602259691453 26918003 58 16487258781171528067 29717793 49 17676489432366011460 3004659 81 18342186586950415220 3411729 13 17559103492696034104 34797466 226 14779271921021220639 351380 3 18334853917908015595 4325135 7 11746935400111177507 46194498 28 16081089286029953686 465052 167 18259990391655087047 5104073 3 17631456846824074819 5283156 175 18113899342534381387 559249 180 18412261723480264279 59682541 52 12252173031962701792 6438161 24 16877935040955502936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.43 20.58 1.4 1.24 5.76 0.14 0.07 -10.78 -1.93 -0.87 -0.04 -0.5 0.03 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 832.832 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 6 18 31 25 28 17 24 21 13 12 9 22 33 11 26 34 7 35 32 8 29 23 5 19 4 3 30 15 16 10 14 2 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.11 3 -0.57 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 3