27505984 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 9 8 8 8 8 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 13 10 11 12 21 24 8 10 11 11 12 25 13 14 10 12 15 16 17 26 19 27 18 28 18 29 30 20 31 21 32 22 23 33 24 34 35 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 9 10 12 15 19 27 1 1 19 15 31 20 32 21 2 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 -1.47 0.1359 -4.0098 -0.237 4.1266 -1.9803 -2.1025 -2.6497 0.0508 -0.5695 -2.789 -0.739 -2.3621 -3.5796 1.3879 -3.0047 -4.2223 -3.9349 2.2659 3.6029 4.5464 5.919 6.3717 5.2434 -2.6836 -3.8078 1.8703 -2.7806 -4.9449 -4.4348 1.9741 4.0586 6.5255 7.3925 5.0747 -1.526 -0.4825 1.651 4.2054 -1.514 0.4889 2.8646 -0.796 1.8424 0.4967 1.6492 3.0876 -1.7687 -1.0604 1.9376 -3.0058 -2.2975 -3.2702 0.7927 0.9027 -0.2277 -0.1721 -1.51 -2.288 3.6961 -0.316 2.9083 -3.7631 -2.5041 -4.2336 -0.2384 1.8901 0.7171 -1.8634 -3.3506 -1.8024 0.4234 -0.2381 -0.0953 0.1735 0.0802 -0.0319 0.1261 0.04 0.1803 -0.0522 -0.0317 -0.8313 1.1315 -0.0093 -0.7834 1.1793 0.2219 0.0493 -0.0011 0.0462 -0.0243 0.0652 0.1842 -0.0989 1.89 -0.0975 -1.5289 1.9633 0.2594 0.0108 -0.0431 -0.1271 0.0456 0.2808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01A3B54000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.0942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18337954614029396483 10483366 6 18128792237156751759 10616163 171 18339642235792770790 12035758 1 18197240100081518891 12107183 9 18269571562651288107 12174731 88 17537983776944468762 12422481 6 17916607382772995971 12553582 1 18267865171500911014 12633257 1 16415201234220212290 12643181 29 18266175033715278878 12760667 363 18413106190938517847 12990986 174 18411138039333538710 13140716 1 18413393150214172641 13167823 11 18408323268413537434 13911852 28 18121782996216259939 14790565 3 17690845562137584953 14844126 61 18410290289687523202 14866123 147 18410859841744078827 15042514 8 18410578361945042185 15250474 111 18116706323592496850 15352361 1 18410293653053129994 16110190 28 18343028817109813704 17492 89 18265614458219129434 17780758 139 17917999368967641210 1813 80 18269570496634072638 19141452 34 18339644438789259728 21478907 32 18410292544545080409 22950370 63 18337961202440572338 23559900 14 18412252935851420888 314194 84 18121507018232562218 335352 9 18410012144170218941 3421961 26 18195809797934850920 44062 13 18338517435334083494 4409770 3 18262513668284273165 44880168 125 17346612871791307726 463206 1 18191029104356251906 5104073 3 18342735205199090464 5309563 4 18337955726194337274 559249 180 18335980865802559739 56633871 153 18270688687560688331 6431902 208 18408320017034019850 70251023 43 18049434040144227291 7970288 3 18265895954660893770 9709674 26 18126849296703896110 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.2 12.02 4.34 0.88 19.07 1.95 -0.1 -11 1.28 -3.48 -0.24 -0.77 -0.48 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 994.215 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 17 26 11 28 6 21 18 27 10 22 15 23 7 16 24 12 19 3 13 8 2 20 9 5 14 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.19 10 0.62 11 0.69 12 0.62 13 0.19 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.09 22 -0.15 23 -0.15 24 -0.01 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.28 6 -0.24 7 -0.49 8 0.12 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 5 21 22 23 24 rings 6 6 7 9 10 11 12 rings 6 8 13 14 16 17 18 rings 24 0 0 0 2 2 0 0 1 3