21861783 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 8 8 8 7 7 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 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 18 21 10 11 6 11 22 7 8 7 12 13 10 11 10 14 15 16 23 17 24 19 25 20 26 17 27 28 19 20 29 30 31 32 33 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 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 -5.2696 -0.5608 0.6052 2.463 1.3608 3.1449 2.5832 0.7307 -1.791 -0.5558 1.2616 4.3626 3.2639 -1.7374 -3.0138 5.031 4.4825 -4.1291 -2.9063 -4.183 -5.1426 2.8706 4.796 2.8489 -0.8073 -3.0791 5.9789 5.0038 -2.7933 -5.1327 -6.1461 -4.5305 -4.7778 1.3962 -2.6284 -2.0066 -0.6916 -0.2298 0.1272 0.3476 -0.9885 -0.7772 -1.5489 -1.2814 0.7076 1.1668 0.4449 -1.2689 1.5217 1.7513 0.6836 1.1751 -0.5384 2.6376 -0.8521 0.5334 1.3552 0.863 -2.2183 1.9774 2.3861 2.1161 -0.9261 3.0688 3.351 2.4928 0.2076 -1.2158 1.9672 1.5494 -0.9896 0.6442 -0.6149 -0.1485 -0.4276 -0.653 1.2334 1.0043 -1.5212 0.2429 -0.8847 0.0917 -1.1695 -0.0005 0.4563 -0.6712 0.8996 2.4658 1.9853 -2.5083 0.6158 -1.4096 0.3627 -1.8803 0.9841 -1.0294 0.9764 0.3374 1.9221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014D959700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.9334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17917712379311139297 10670039 82 18343026562189212612 11640471 11 18334853930798140142 12236239 1 18334286595688416942 12390115 104 17846229834692532105 12633257 1 15719400563284569080 12788726 201 17830170560498774666 12892183 10 15502369002633809173 12916748 109 18200878477687513671 13965767 371 18191305983601417653 14251764 38 17909262821615494712 14341114 328 18113901567644075337 14739800 52 18055612136004289560 14848178 5 9079114423659042049 15163728 17 18200607920696803181 15188451 53 12107791847814143825 15238133 3 18411416246320711288 15342168 16 17458630068198025566 17357779 13 14979965795539727162 1813 80 10663829593574823032 18769570 83 18341323496614940128 19377110 9 18113905983413703419 204376 136 17530963626611620946 20715895 44 17613704926588474565 21503847 285 18188776041705409198 21756936 100 18042698371729922052 221357 26 14549020962028836689 23366157 5 18124596384246683863 23402539 116 17988916803817768468 23557571 272 17416963013869129350 23559900 14 17700693965545210167 2838139 119 17558250288879207248 298252 57 18343022232988661534 3472631 163 18343021120407593821 38570 142 17605581996711855268 4028521 119 17632861936067542845 4340502 62 17531256041418349321 474 4 17968093153078167546 5104073 3 16807565335228131488 59682541 52 15122949470339971901 633830 44 18260833691467395790 76465 3 8862940567781860831 7808743 9 18344144795842805481 960060 61 13470687048816064336 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 11.03 2.3 1.43 2.92 0.07 -0.24 9.22 -0.09 1.56 -0.1 -1.03 -0.33 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 891.965 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 215.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 7 9 14 12 13 17 5 8 11 15 10 3 19 4 6 18 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.36 10 0.48 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.45 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 4 5 6 7 8 11 rings 6 6 7 12 13 16 17 rings 6 9 14 15 18 19 20 rings 21 0 0 0 0 0 0 0 1 4