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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339078165454453821 10190108 129 18051415364878217671 10411042 1 17762335812718506279 107951 10 18269559506007999676 1100329 8 17692256235787889689 11014199 57 17258501042204248582 11045515 52 17686344161680396311 11763715 3 17330016602225625078 11963148 33 18197486524052666967 12107183 9 17623015595210097873 12156800 1 15793170101263909267 12236239 1 17822848800995093069 12597179 24 18261116304705093443 12788726 201 17179122323699945048 13140716 1 18411130372954266915 13540713 4 18114744808065592973 13540713 5 18130221529411616985 1361 2 18409730634764970680 13692114 37 18196075866652861307 138480 1 18050567348642756582 14028597 1 17775021076067867441 14068700 675 17760092822172837462 14394314 77 17617944625743285682 14415361 192 16881312577631264546 14725015 67 17837206348595224503 14790565 3 18338236075920836032 14955137 171 17549849693566643041 15230672 131 18336267955588728348 15297060 5 18341898557732402168 15400415 2 18338516464445517748 15439362 3 18337106761979268697 15664445 248 17984712116566253295 15927050 60 18341891939673303207 16719943 64 18266737068560571704 18681886 176 17980194189012813954 19311894 1 17049346958175428791 20028762 73 17550951829589235727 20642791 35 18339928112636258431 21033648 29 18055906843237480544 21133410 230 17755902875375195186 21133665 82 18339644551465582044 21796203 349 17476119776386472291 23366157 5 18261952934554373835 23559900 14 18194953042775961249 244849 19 17897188869955880449 27425 322 17168992356092357116 3178227 256 17331977019570456961 3298306 158 18271245018799986948 3383291 50 18050559952292504291 350125 39 18195811757120926249 38695281 34 18337952393472976826 4017518 198 18339928216469620478 4058900 60 18337118933567964840 469060 322 17476645273766253498 5080951 261 17539092424083421832 5085150 59 18340757243904839080 5265222 85 18194407925079009652 532947 4 18411142411341448054 5385378 56 18411423886814154537 59755656 215 18412263947741080637 6371380 46 18199463432699719384 6669772 16 18411419509683044423 6898599 12 17757843599329181996 79837 15 18120937471109491842 9981440 41 18336267967244704179 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.57 11.48 6.9 0.97 9.94 6.93 0.15 -6.86 -1.67 -12.18 0.37 -0.5 -0.32 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1392.731 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 21 25 12 29 28 20 14 24 13 6 16 22 17 9 10 7 18 5 15 27 23 19 3 8 11 26 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.19 10 -0.01 11 0.12 12 0.09 13 0.09 14 0.47 15 0.47 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.09 28 0.19 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 1.3 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.57 9 -0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 10 11 12 13 14 15 rings 6 12 13 17 18 21 22 rings 6 16 19 20 24 25 26 rings 6 27 28 29 30 31 32 rings 33 0 0 0 0 0 0 0 1 4