39346009 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 35 35 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 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 23 23 24 25 25 25 20 22 10 12 19 25 15 34 8 10 11 12 26 10 12 13 16 17 14 27 15 18 19 22 28 23 29 20 30 21 21 31 24 24 32 33 35 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 9 10 12 13 14 27 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 4.1117 -3.859 -0.1943 -0.6191 4.3904 2.5793 -2.0268 -2.1216 0.0575 -0.6815 -3.1337 -0.8878 1.3974 2.357 2.918 -2.9682 -4.4141 2.7126 3.8347 3.6292 4.1902 -4.0828 -5.5287 -5.363 3.7028 -3.0096 1.8448 -2.0027 -4.6045 2.2753 4.9062 -6.5261 -6.2421 1.9599 4.261 2.695 3.6504 -1.1904 -4.0005 -0.5723 4.1277 -1.399 0.6553 0.923 2.3186 1.8228 0.5378 0.0892 2.9442 1.9459 0.8582 0.2467 -1.2914 0.6314 0.43 -0.7929 -0.6096 -1.2209 -2.1298 -0.2071 -1.5878 -2.5289 2.7934 2.9363 -1.7696 1.6952 0.9067 -2.0317 0.2142 -2.2271 1.4014 -2.8915 -2.2502 -3.3312 3.4238 0.2571 0.2181 -0.1691 -1.7954 -2.1245 0.0004 -0.113 0.0461 0.1047 -0.001 -0.0931 0.1168 0.2543 -0.867 0.1098 -0.1131 1.5332 -0.7092 1.6909 0.5697 0.1083 -0.1147 -0.004 -2.329 -0.1984 0.0665 0.1991 -0.2016 2.4085 0.6831 -0.202 -0.0069 -2.0942 -3.1965 -2.6527 -1.5861 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02585F5900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.9574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17170369854734942658 10928967 22 18187932819546008163 11069576 57 17168134582414562450 11135609 149 14708582050981938626 11796584 16 18334856121532135015 12363563 72 18410859884187336145 12549972 3 17057231152193133784 12553582 1 18408325480026120563 12596599 1 18341618139502093779 12788726 201 18260552173382672440 13402501 40 18130516244717687870 13583140 156 15338846296145659793 13911882 115 18131917061776581478 14866123 147 17983311330726436409 15003188 105 17755570891139731530 15342816 4 18187643622106828568 15420108 30 17410473799785791856 15537594 2 17967820439993165811 15664445 248 18193566777245951932 16752209 62 18188772738617264872 1813 80 18411140259800423997 18222031 100 18342457075685391517 20403669 9 18411981364662586495 21033648 29 17274818069595374331 21065201 7 18126281944161342616 21315763 87 17274813710130313087 21756936 100 13612520854081693034 221490 88 17975701898513082611 23366157 5 17754452675440928133 23379529 103 18342190954842666310 23557571 272 18200306620072101840 23559900 14 18341900705120753452 239999 70 18337673117904767088 25222932 49 18045209694710872922 3004659 81 18187085056966798606 314173 41 18336830900202573337 463206 1 18113889494538993003 5104073 3 18269274737508772065 613672 6 18341600538794452263 633830 44 13334724714001366183 6823239 73 18272097118958307854 7970288 3 18409165502193599290 86090 222 16915690083741139647 960060 61 17240199949783515375 9658208 31 17696752160045361128 9981440 41 9982316488485477208 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.93 11.66 3.77 1.97 7.11 0.58 -0.58 -9.13 -0.85 2.93 0.38 -5.05 -1.56 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1048.294 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 282.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 25 10 13 21 28 15 30 8 36 14 27 7 16 34 11 26 17 22 33 20 9 32 29 18 12 31 6 5 24 2 23 3 19 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.62 11 0.12 12 0.62 13 -0.18 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.11 20 0.11 21 -0.15 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.37 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 0.45 4 -0.57 5 -0.36 6 -0.53 7 -0.18 8 -0.43 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 10 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 8 9 10 12 rings 6 11 16 17 22 23 24 rings 6 14 15 18 19 20 21 rings 25 0 0 0 1 1 0 0 1 11