53355472 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 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 10 7 10 23 5 8 11 18 19 6 9 10 11 8 12 13 14 15 24 16 25 17 26 20 27 21 28 17 29 30 31 32 33 34 35 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 6 5 10 11 4 24 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 0.6191 2.1974 0.6784 -1.7463 -0.2555 -0.0637 2.7492 2.0366 -1.653 0.9271 -0.7959 4.1546 2.7608 -2.5746 -2.0368 4.8473 4.1463 -1.4462 -3.0577 -3.8803 -3.3423 -4.2641 2.8686 -0.7291 4.7274 2.2339 -2.3051 -1.3393 5.928 4.6726 -2.1889 -1.4754 -0.4531 -3.0426 -3.8314 -3.3394 -4.5964 -3.642 -5.2804 -2.9776 -1.4092 1.1493 -1.4713 0.262 -1.2009 -0.2553 0.8652 0.7469 -1.9219 -1.9195 -0.2721 1.9095 -0.0431 1.9909 0.7727 1.8636 -0.4881 -2.1127 0.4111 2.4452 1.6552 -2.0191 -3.0039 -1.1238 2.7951 -1.0029 2.6202 0.7294 2.6867 0.3161 -0.9714 -0.0407 -2.8781 -1.3773 -2.5896 -0.2009 3.413 2.0093 1.5079 1.0191 0.1691 -1.5842 0.2259 0.1317 0.4224 -0.0332 0.4246 0.9519 -0.7316 0.3038 -0.6453 1.1117 -0.0758 -0.3042 -0.7909 -2.6256 -1.6849 1.2985 0.111 0.798 1.4811 -0.7412 0.6675 -0.9987 1.5435 -0.6221 -0.3977 -1.2644 -2.6212 -3.6084 -2.5136 -2.4676 -1.9296 -0.7396 1.8391 -0.2803 0.9441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E23D000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.1645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 15793416211558966695 12035759 4 18269536356398024743 121448 382 18119790642079761986 12173636 292 18189625002205388788 12592029 89 18262247616218046576 12633257 1 17531807918271277233 12714826 92 16558190556506338686 12788726 201 18201145659451354839 13140716 1 17111838272627393184 13149001 5 16845276276855762833 13583140 156 17679299668365199587 14251751 93 18343587343146686813 14787075 74 18337680814227523667 14790565 3 18187662309847845452 14955137 171 18046341934384986210 15342168 16 17822305629360171916 15534591 1 18341615940214930986 16752209 62 17774420777026215519 16945 1 17972889055210536073 17980427 23 18269822272920064800 20261772 1 18341337746640804881 20600515 1 16916773051270474408 21524375 3 18341059540118492681 21756936 100 18263654012355529308 21864079 5 18335140920993082248 22620623 9 17060051614008099207 229495 10 17970614204492035005 23227448 37 18411144653234969549 23402539 116 18412261762072043236 23419403 2 17026273285394678479 23557571 272 16916210221707940634 23558518 356 18051975015288901296 23559900 14 17828202099708430531 23566358 27 18337110042849349946 2748010 2 16969964980096752018 298252 57 17917438604899417386 34934 24 18341612585835092385 4340502 62 18041011622140152441 474 4 18260267434378282240 5104073 3 18042134167324791585 53917941 68 18338504352726796692 633830 44 18334299760237854974 81228 2 17909255120453646737 8272917 22 18190188879634454097 90525 40 18273211967681884183 9999458 23 18188503358521439830 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.94 7.98 2.8 1.59 4.16 0.6 0.79 -4.5 -0.26 -1.15 0.05 -1.07 0.92 -1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 941.746 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 231.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 10 0.62 11 -0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.37 19 0.37 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 5 0.35 6 0.03 7 0.12 8 0.18 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 7 8 12 13 16 17 rings 6 9 14 15 20 21 22 rings 7 2 3 5 6 7 8 10 rings 22 0 0 0 1 1 0 0 1 2