71167807 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 10 16 14 17 14 7 8 10 6 8 11 13 14 18 9 19 20 21 15 22 23 12 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 13 14 18 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 -3.2422 4.3459 2.5643 -1.3704 0.7545 2.2186 -2.1927 -0.0273 -3.1128 -1.9318 0.1931 -1.1499 2.3995 3.0254 -3.9713 -3.7329 5.2301 2.6426 -2.7866 -1.5424 0.4061 -3.771 -2.5107 0.7898 -1.5165 1.7824 3.4419 2.1255 -4.6142 -3.3489 -4.6123 -4.7899 -3.2291 -3.6907 6.2452 5.2022 4.9614 1.142 -0.2093 -0.406 -0.3299 0.5816 0.3837 -1.5121 -0.5122 -1.9825 0.9464 1.8579 2.0403 -0.5299 -0.1301 -3.1651 2.4794 -0.6545 1.3665 -1.264 -2.3412 -1.5089 -1.1684 -2.2669 2.7196 3.0594 -0.193 -0.5383 -1.5663 -2.9016 -4.0166 -3.4816 2.4494 3.133 2.8721 -0.6722 0.0381 -1.6663 -0.4982 -0.0049 -1.451 -0.223 0.4776 0.8346 -0.6175 0.106 0.5168 -0.1807 0.5197 0.1906 2.05 -0.351 0.0975 -0.4281 -1.0384 1.083 -1.5067 -0.9257 0.0744 0.8423 1.3887 0.807 0.2461 2.8903 2.3864 1.8231 -0.7484 -0.1954 0.9263 -0.7126 -1.1484 0.5936 -0.6329 -1.885 -1.3566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DEF3F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.7361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 15502923251142108003 11796584 16 18268994190187662894 12032990 46 18342177829279872643 12186901 62 18411142419894284103 12236239 1 17822292328252371440 12553582 1 18263635346143396299 13140716 1 18340474651736056201 13296908 3 18272644688390865928 13538477 17 18188480285804203560 13760787 19 17968094183632896498 14251764 30 18044673107298733555 14252887 29 18054507181893079410 14911166 2 18270674264754364965 15219456 202 17846488271100871512 15415430 112 18407759222515422944 15842332 3 17531793671875026386 15885798 251 18193556894889791259 16752209 62 18335690668037811115 16945 1 18338787910651895721 19141452 34 17775007959359609759 20600515 1 18196626576271820976 20602899 9 15697419080215391077 20645476 183 18113901503177393749 20645477 70 17834382798551054279 20681677 155 18337671914775984064 20715346 28 17845923130223375880 20871998 22 18125158483632166515 20871999 31 18408605876670627758 22182313 1 18198605817244272785 23402539 116 18333450933261526838 23493267 7 18338515244388994859 23526113 38 17416970513340886238 23557571 272 18342746212556574380 23559900 14 18271803472497538692 23598291 2 17894921762214217700 23598294 1 18335972121423452659 2748010 2 18198040659883383121 3759504 43 18261952926117693061 5104073 3 18272647953024876104 53748568 43 17895192169102248226 58051976 100 18409730625842752814 6049 1 18059569243190764408 77492 1 17676199144174477056 83771 10 18201164367932867394 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 8.32 2.68 1.17 5.91 0.38 -0.32 3.43 2.06 -5.04 -0.02 1.19 0.22 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 672.891 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 194.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 55 32 43 41 53 28 52 27 50 16 25 6 44 48 51 40 10 54 45 37 8 26 34 49 35 42 29 47 31 30 18 46 9 36 23 2 33 39 22 5 11 21 19 15 38 12 24 13 4 7 14 3 17 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 -0.36 10 0.08 11 -0.15 12 -0.15 14 0.66 16 0.28 17 0.28 2 -0.43 21 0.15 24 0.15 25 0.15 3 -0.57 4 -0.14 5 -0.14 6 0.2 7 0.14 8 -0.15 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 5 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 3 acceptor 6 4 5 8 10 11 12 rings 17 1 0 1 0 0 0 0 1 1