2058743 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 42 17 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 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 15 15 17 17 18 18 19 20 20 21 21 22 22 23 19 13 14 16 10 13 14 14 16 37 8 9 24 25 11 12 26 10 27 28 29 30 31 32 33 34 35 36 15 16 17 18 38 19 20 21 22 39 23 40 23 41 42 1 2 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 2 1 1 1 2 2 1 1 1 1 2 1 1 15 13 16 17 38 18 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 36 37 38 39 40 41 42 -2.6233 0.9121 1.9152 -2.4187 1.4755 -0.2304 5.1208 5.9531 3.6667 2.844 5.2909 7.3959 0.5765 1.1134 -0.8291 -1.2613 -1.7478 -3.1736 -3.6551 -4.0303 -5.017 -5.392 -5.8854 5.5949 5.1339 5.9808 3.1779 3.6475 3.2982 2.8788 4.3592 5.078 5.9459 7.4342 7.8877 7.975 -0.4842 -1.4773 -3.6622 -5.4182 -6.0683 -6.9456 -2.2412 -0.8937 2.9554 1.4676 1.0403 2.1751 -0.1093 -1.0596 0.0351 0.927 -2.4391 -1.1958 0.0465 2.1139 0.2124 1.3211 -0.6791 -0.6609 -1.3336 0.0597 -1.2851 0.1079 -0.5645 0.8801 -0.4692 -0.6582 -0.9435 0.4381 1.9241 0.5272 -2.4249 -2.8166 -3.1645 -1.6195 -0.2178 -1.8454 2.9475 -1.5114 0.5889 -1.8031 0.6691 -0.5266 1.7076 -1.5921 0.8585 0.8445 -0.4146 0.8156 -0.3764 0.505 0.0888 -0.8368 0.5499 0.0166 -0.8733 0.4443 -0.4172 0.4633 -0.8169 -0.457 0.6582 -1.2797 0.9564 -0.9814 0.1365 -0.3826 -1.4133 1.5259 0.1299 1.1089 -0.8764 -1.8575 1.123 -0.456 1.0457 -0.9927 -0.0082 0.6812 1.4257 -1.4632 -2.1552 1.8239 -1.6196 0.3687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001F69F700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.0927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11743833673329553366 11315181 36 18335424569054069300 11796584 16 17822006519142294194 12516196 113 18412541007749561898 12596602 18 15052013451071252998 12633257 1 17845941830595372439 12760667 363 18412824672595051946 13140716 1 17773032179475786575 13288520 33 17749108894104924679 13533116 47 18410291432887054960 13782708 43 18189902088163964091 13862211 1 18202560691733485390 14251751 18 17895481417901738290 14739800 52 13398361113859311862 14840074 17 17846772988699114102 15183329 4 16732976509869998394 1813 80 18188502281043786004 18222031 100 17917998286963046828 19784866 240 18113341894919415126 20832881 197 18410011048162248296 21033650 10 16226320422236018461 21267235 1 18342742897543467774 21315764 119 17458339706623055007 21756936 100 11455594475494435388 22182313 1 17416702257851831996 23198884 109 14634869725739306526 23402539 116 17988918981371345631 23536379 177 17385442124345441476 23557571 272 11671796978745133243 23559900 14 18114742758168707037 26918003 58 18408042926738506831 2838139 119 10807929341481074842 3004659 81 17821727239489697554 4072396 5 17917994979257681516 4325135 7 10375865277936217577 465052 167 18413111688480585806 5104073 3 17630893905233871051 5265222 85 17531540887607400334 559249 180 18338233760954380597 5718773 13 18267020742761972279 633830 44 14057008277305577190 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 447.63 15.22 2.37 1.25 15.51 0.37 -0.03 -9.63 -0.07 1.31 1.25 -0.85 -0.08 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 930.007 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 16 9 20 13 15 19 8 10 3 5 7 18 6 14 4 2 12 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.3 13 0.62 14 0.69 15 0.03 16 0.62 17 -0.18 18 0.03 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.42 6 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 11 12 hydrophobe 6 18 19 20 21 22 23 rings 6 5 6 13 14 15 16 rings 23 0 0 0 1 1 0 0 1 3