71925588 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 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 5 13 26 13 19 16 21 17 21 6 7 22 8 9 23 24 25 11 27 12 28 11 12 14 29 30 15 16 17 18 31 32 33 20 34 20 35 36 37 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 5 1 6 7 22 3 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 2.9475 3.1747 -5.0536 -5.4131 2.0506 0.6604 2.161 -0.034 0.0545 -1.9403 -1.3342 -1.2458 3.4879 -3.2894 4.3267 -3.8009 -4.1493 4.8796 3.7309 4.5809 -5.7943 2.4166 1.8876 1.5055 3.1893 2.9622 0.4202 0.5837 -1.8479 -1.6724 4.5576 -3.2204 -3.8781 5.542 3.4663 5.0003 -6.8048 -1.1532 0.6373 1.1739 0.6267 -1.8826 -1.3508 -3.3813 -1.4126 -0.7911 -0.3552 -0.9149 -0.2934 0.0754 0.1609 0.6579 0.6869 0.1564 1.8971 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15626220242912508929 13631057 29 18126274475625211167 13675066 3 17313393288294644247 13955234 65 18336547092906472098 14170010 4 18341891841210704570 1420 369 11097847497634606808 14251764 30 12902086650080646600 14251764 38 18192710042828805757 14251764 75 17972328579391269500 14461889 52 18187933915115888651 14528608 73 17846494842189798549 14739800 52 17774706615657738850 14774955 27 18410854382149600700 14848178 5 11602823557408936473 15188451 53 14418136274827412705 15342168 16 18408886273737108790 15664445 248 14692558932170252586 17349148 13 12324242737349240393 17844677 252 18265900147070207125 1813 80 17627520328682610262 19377110 9 18340209687072423867 193927 3 8574437555522352628 19784866 140 12175627274077230375 19784866 34 18342736355743838498 20157964 124 18409162182731622439 20567600 234 17967536817680493181 20567600 9 18199766777275036252 20626108 58 10737280268803055294 20871999 31 14333139575749492795 21033648 29 17530962441437849061 21452121 103 18187921733796988366 21618674 25 18334856134221994538 22849339 104 15769198553820347941 22950370 63 9511190667476968262 23366157 5 16914271559618214663 23559900 14 17459203901298582902 23569914 152 10516649882336627993 268830 7 18269274561151335721 270888 7 18268146638310355752 2838139 119 18130785667952725592 3472631 163 17774436213260281864 34797466 226 14764050286551948449 351380 3 8070034375924607968 4259306 186 11167949056012334441 44062 13 10087107122780441923 465052 167 8430313571321923761 474 4 18410011048262383770 495365 180 18408608037255981486 4990 188 13614516338267602023 5104073 3 18187088338897053635 543368 44 18060697317073939929 56616090 284 13830139407305979510 573450 72 13262402142219797031 58807428 26 17240479234364075818 59682541 52 17059795364102753748 6034566 193 18118130396533092740 633830 44 18343867701390001598 7970288 3 8430052953118437344 8272917 22 18411983525078765134 960060 61 12031788084694374744 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.25 12.47 2.53 1.35 8.19 1.11 -0.03 -10.09 1.34 -3.66 0.02 0.29 -0.22 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 898.042 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 11 41 42 29 62 74 60 40 10 13 33 37 58 46 44 35 50 21 52 53 48 5 57 16 66 69 75 26 22 12 9 56 18 76 51 28 39 45 27 47 70 65 63 2 64 72 54 23 61 3 43 17 55 67 68 38 24 19 6 4 36 31 8 20 73 34 32 14 25 49 7 71 59 77 15 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.87 11 -0.15 12 -0.15 13 0.41 15 -0.15 16 0.16 17 0.16 18 -0.15 19 0.16 2 -0.62 20 -0.15 21 0.47 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.51 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 cation 1 1 donor 1 2 acceptor 1 3 acceptor 3 3 4 21 cation 6 2 13 15 18 19 20 rings 6 3 4 14 16 17 21 rings 6 6 8 9 10 11 12 rings 21 1 0 1 0 0 0 0 1 2