52527157 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 43 44 45 46 47 48 49 50 51 52 53 16 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 25 25 25 24 25 18 26 7 8 9 13 17 18 22 26 51 12 13 27 10 15 28 11 16 29 11 30 31 32 33 14 34 35 36 37 17 38 39 42 43 44 45 46 47 40 41 19 20 21 22 48 23 49 24 24 50 26 52 53 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 7 4 13 12 27 2 1 8 4 10 15 28 1 1 9 4 11 16 29 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -4.4586 -0.1968 -4.6399 3.0276 1.3909 -3.1765 2.6136 1.9884 3.5036 2.3937 3.585 3.8477 1.7418 3.4386 1.9095 2.608 2.5363 0.0955 -1.0298 -1.5871 -1.5372 -2.6674 -2.5987 -3.1712 -5.2857 -4.3311 1.9908 1.0009 4.5103 1.5682 2.6667 4.5119 3.5719 4.4278 4.5111 0.8063 2.2709 2.9069 4.3315 3.0838 2.2049 1.1088 1.68 2.8622 2.6469 2.95 1.5622 -1.1812 -1.1061 -2.9648 -2.6297 -5.8055 -6.032 0.9165 -3.7925 2.3532 1.151 -2.2015 0.752 -0.0946 1.7656 2.1818 3.2423 3.3926 -0.9043 -0.905 -2.2644 1.1179 2.4594 -3.0241 -2.6932 -1.8338 -0.9526 -1.894 -0.1388 -1.0689 -0.1891 1.1285 1.496 0.0834 1.7422 1.9415 3.8772 3.5708 3.3517 4.3502 -0.3664 -1.0616 -0.396 -1.1605 -2.1103 -2.8591 -3.2814 -3.9607 0.3857 1.8771 0.6697 1.6382 3.3587 2.6221 -0.904 -2.5719 -1.118 0.871 0.2055 1.9221 -1.4897 0.6421 2.0297 -0.2643 -0.0021 1.3134 0.3636 -1.1024 0.6683 -1.1926 -0.2549 0.7868 -0.6012 1.3568 -2.4807 1.8804 0.3871 0.174 -0.2147 0.7112 -1.5101 0.3487 -1.8834 -0.9563 0.0919 1.1983 1.2487 -0.6213 1.0291 -0.8488 -2.2009 -0.8419 0.2751 1.5455 -0.0739 -0.8087 -1.5253 2.3041 1.5785 -0.5273 0.8465 -2.6025 -3.2397 -2.7859 2.6031 2.405 1.5999 1.7198 -2.2422 -2.9064 2.1622 0.3696 -0.012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0321803500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.1726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10615611 76 17987246538808671177 11582403 64 15980853571462258320 11640471 11 18343299309670584199 12156800 1 14160126125820051936 12166972 35 18270393872156612987 12173636 292 18196096766137958995 12403259 118 18198905808520841987 12633257 1 18262219080798190362 13140716 1 18334858324655510451 13583140 156 17968378944872090219 13590594 115 18049718516949383522 13965767 371 17896301684041607780 14178342 30 17972878343767775918 14955137 171 18194414289935686074 15081414 286 18266176128657574422 151778 21 18187940502809658668 15475509 8 18056774143753930190 17980427 23 17916279711544599210 20510252 161 17253993564062757998 20739085 24 18192998114943490946 21033648 29 17168140092878143021 21304253 335 17917136196426244746 21475661 188 17823409406180714141 21860390 5 18201156559988240038 21864079 5 18341902934219225331 22122407 14 18122354484817808817 22749437 52 18120359119708795364 23558518 356 18116708710798118042 350125 39 18044943608739276450 38570 142 18267605618164120436 474 4 18410568457856050179 5048184 11 18265054819580251764 5081480 168 16840797738431006789 5252454 2 18187943822798065564 550186 7 16969443283716179564 5895379 119 17203335455118489504 5951187 136 16200150941656498777 6034566 193 17971763421702962069 6328613 192 18338517560405547964 9981440 41 18051393361006036282 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 512.24 9.44 4.35 1.88 8.21 0.58 -0.29 -6.5 2.11 -4.02 0.63 0.73 -0.95 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1079.341 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 289.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 49 42 18 6 53 51 19 43 50 27 7 24 15 11 48 22 37 5 47 25 36 26 44 41 28 14 33 35 4 30 45 29 10 23 40 21 38 54 13 32 9 34 52 20 31 3 39 46 16 2 17 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.33 13 0.3 17 0.3 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.1 25 0.29 26 0.57 3 -0.57 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.37 6 -0.55 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 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 cation 1 6 donor 5 4 8 9 10 11 rings 6 1 6 22 24 25 26 rings 6 19 20 21 22 23 24 rings 6 5 7 12 13 14 17 rings 26 3 3 0 0 0 0 0 1 3